benzyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrimidin-2-ylpropanoate;benzyl 2-hydroxy-3-pyrimidin-2-ylpropanoate;ethyl 2-hydroxy-3-pyrimidin-2-ylpropanoate;(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrimidin-2-ylpropanoic acid;2-hydroxy-3-pyrimidin-2-ylpropanoic acid

C77H82N12O17 — CID 158925852

IUPACbenzyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrimidin-2-ylpropanoate;benzyl 2-hydroxy-3-pyrimidin-2-ylpropanoate;ethyl 2-hydroxy-3-pyrimidin-2-ylpropanoate;(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrimidin-2-ylpropanoic acid;2-hydroxy-3-pyrimidin-2-ylpropanoic acid
SMILESCCOC(=O)C(O)Cc1ncccn1.O=C(Nc1c2c(cc3c1CCC3)CCC2)OC(Cc1ncccn1)C(=O)OCc1ccccc1.O=C(Nc1c2c(cc3c1CCC3)CCC2)O[C@H](Cc1ncccn1)C(=O)O.O=C(O)C(O)Cc1ncccn1.O=C(OCc1ccccc1)C(O)Cc1ncccn1
InChIInChI=1S/C27H27N3O4.C20H21N3O4.C14H14N2O3.C9H12N2O3.C7H8N2O3/c31-26(33-17-18-7-2-1-3-8-18)23(16-24-28-13-6-14-29-24)34-27(32)30-25-21-11-4-9-19(21)15-20-10-5-12-22(20)25;24-19(25)16(11-17-21-8-3-9-22-17)27-20(26)23-18-14-6-1-4-12(14)10-13-5-2-7-15(13)18;17-12(9-13-15-7-4-8-16-13)14(18)19-10-11-5-2-1-3-6-11;1-2-14-9(13)7(12)6-8-10-4-3-5-11-8;10-5(7(11)12)4-6-8-2-1-3-9-6/h1-3,6-8,13-15,23H,4-5,9-12,16-17H2,(H,30,32);3,8-10,16H,1-2,4-7,11H2,(H,23,26)(H,24,25);1-8,12,17H,9-10H2;3-5,7,12H,2,6H2,1H3;1-3,5,10H,4H2,(H,11,12)/t;16-;;;/m.1.../s1
InChIKeyJIKUBSDCUMHXBG-HOPGCNRRSA-N
MW1447.57 g/mol
LogP7.59
Rot. Bonds24

About benzyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrimidin-2-ylpropanoate;benzyl 2-hydroxy-3-pyrimidin-2-ylpropanoate;ethyl 2-hydroxy-3-pyrimidin-2-ylpropanoate;(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrimidin-2-ylpropanoic acid;2-hydroxy-3-pyrimidin-2-ylpropanoic acid

benzyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrimidin-2-ylpropanoate;benzyl 2-hydroxy-3-pyrimidin-2-ylpropanoate;ethyl 2-hydroxy-3-pyrimidin-2-ylpropanoate;(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrimidin-2-ylpropanoic acid;2-hydroxy-3-pyrimidin-2-ylpropanoic acid (PubChem CID 158925852) has the molecular formula C77H82N12O17 and a molecular weight of 1447.57 g/mol. Its IUPAC name is benzyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrimidin-2-ylpropanoate;benzyl 2-hydroxy-3-pyrimidin-2-ylpropanoate;ethyl 2-hydroxy-3-pyrimidin-2-ylpropanoate;(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrimidin-2-ylpropanoic acid;2-hydroxy-3-pyrimidin-2-ylpropanoic acid.

Molecular Properties

Compound Namebenzyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrimidin-2-ylpropanoate;benzyl 2-hydroxy-3-pyrimidin-2-ylpropanoate;ethyl 2-hydroxy-3-pyrimidin-2-ylpropanoate;(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrimidin-2-ylpropanoic acid;2-hydroxy-3-pyrimidin-2-ylpropanoic acid
PubChem CID158925852
Molecular FormulaC77H82N12O17
Molecular Weight1447.57 g/mol
Exact Mass1446.59
IUPAC Namebenzyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrimidin-2-ylpropanoate;benzyl 2-hydroxy-3-pyrimidin-2-ylpropanoate;ethyl 2-hydroxy-3-pyrimidin-2-ylpropanoate;(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrimidin-2-ylpropanoic acid;2-hydroxy-3-pyrimidin-2-ylpropanoic acid
SMILESCCOC(=O)C(O)Cc1ncccn1.O=C(Nc1c2c(cc3c1CCC3)CCC2)OC(Cc1ncccn1)C(=O)OCc1ccccc1.O=C(Nc1c2c(cc3c1CCC3)CCC2)O[C@H](Cc1ncccn1)C(=O)O.O=C(O)C(O)Cc1ncccn1.O=C(OCc1ccccc1)C(O)Cc1ncccn1
InChIInChI=1S/C27H27N3O4.C20H21N3O4.C14H14N2O3.C9H12N2O3.C7H8N2O3/c31-26(33-17-18-7-2-1-3-8-18)23(16-24-28-13-6-14-29-24)34-27(32)30-25-21-11-4-9-19(21)15-20-10-5-12-22(20)25;24-19(25)16(11-17-21-8-3-9-22-17)27-20(26)23-18-14-6-1-4-12(14)10-13-5-2-7-15(13)18;17-12(9-13-15-7-4-8-16-13)14(18)19-10-11-5-2-1-3-6-11;1-2-14-9(13)7(12)6-8-10-4-3-5-11-8;10-5(7(11)12)4-6-8-2-1-3-9-6/h1-3,6-8,13-15,23H,4-5,9-12,16-17H2,(H,30,32);3,8-10,16H,1-2,4-7,11H2,(H,23,26)(H,24,25);1-8,12,17H,9-10H2;3-5,7,12H,2,6H2,1H3;1-3,5,10H,4H2,(H,11,12)/t;16-;;;/m.1.../s1
InChIKeyJIKUBSDCUMHXBG-HOPGCNRRSA-N
XLogP7.59
TPSA419.75 Ų
H-Bond Donors7
H-Bond Acceptors25
Rotatable Bonds24
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001447.57
LogP ≤ 57.59
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze benzyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrimidin-2-ylpropanoate;benzyl 2-hydroxy-3-pyrimidin-2-ylpropanoate;ethyl 2-hydroxy-3-pyrimidin-2-ylpropanoate;(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrimidin-2-ylpropanoic acid;2-hydroxy-3-pyrimidin-2-ylpropanoic acid with MolForge

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Related Compounds

ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyridin-3-ylpropanoate
CID 137472972
ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyridazin-3-ylpropanoate
CID 137472977
ethyl 3-(3-cyanophenyl)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)propanoate
CID 170188196
ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(3-methylpyrazol-1-yl)propanoate
CID 137473076
(2R)-2-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-2-oxo-1-phenylethoxy]-3-methoxypropanoic acid;(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-methoxypropanoic acid
CID 175979842
1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamic acid;propan-2-yl 3-pyrimidin-2-ylpropanoate
CID 171501050
ethyl 4-phenylbutanoate;1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamic acid
CID 177182416
ethyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(oxan-4-yloxy)propanoate;ethyl (2R)-2-hydroxy-3-(oxan-4-yloxy)propanoate;ethyl (2R)-oxirane-2-carboxylate
CID 159762395
4-O-benzyl 1-O-ethyl (2S)-2-hydroxybutanedioate
CID 102323442
methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-4-phenylbutanoate
CID 162659475
(2R)-2-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-2-oxo-1-phenylethoxy]-3-methoxypropanoic acid
CID 175028967
diethyl 2-[2-(phenylmethoxycarbonylamino)acetyl]oxypropanedioate
CID 3059726

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrimidin-2-ylpropanoate;benzyl 2-hydroxy-3-pyrimidin-2-ylpropanoate;ethyl 2-hydroxy-3-pyrimidin-2-ylpropanoate;(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrimidin-2-ylpropanoic acid;2-hydroxy-3-pyrimidin-2-ylpropanoic acid?
The IUPAC name of benzyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrimidin-2-ylpropanoate;benzyl 2-hydroxy-3-pyrimidin-2-ylpropanoate;ethyl 2-hydroxy-3-pyrimidin-2-ylpropanoate;(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrimidin-2-ylpropanoic acid;2-hydroxy-3-pyrimidin-2-ylpropanoic acid (CID 158925852) is benzyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrimidin-2-ylpropanoate;benzyl 2-hydroxy-3-pyrimidin-2-ylpropanoate;ethyl 2-hydroxy-3-pyrimidin-2-ylpropanoate;(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrimidin-2-ylpropanoic acid;2-hydroxy-3-pyrimidin-2-ylpropanoic acid.
What is the SMILES notation for benzyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrimidin-2-ylpropanoate;benzyl 2-hydroxy-3-pyrimidin-2-ylpropanoate;ethyl 2-hydroxy-3-pyrimidin-2-ylpropanoate;(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrimidin-2-ylpropanoic acid;2-hydroxy-3-pyrimidin-2-ylpropanoic acid?
The canonical SMILES for benzyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrimidin-2-ylpropanoate;benzyl 2-hydroxy-3-pyrimidin-2-ylpropanoate;ethyl 2-hydroxy-3-pyrimidin-2-ylpropanoate;(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrimidin-2-ylpropanoic acid;2-hydroxy-3-pyrimidin-2-ylpropanoic acid is CCOC(=O)C(O)Cc1ncccn1.O=C(Nc1c2c(cc3c1CCC3)CCC2)OC(Cc1ncccn1)C(=O)OCc1ccccc1.O=C(Nc1c2c(cc3c1CCC3)CCC2)O[C@H](Cc1ncccn1)C(=O)O.O=C(O)C(O)Cc1ncccn1.O=C(OCc1ccccc1)C(O)Cc1ncccn1.
What is the InChIKey of benzyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrimidin-2-ylpropanoate;benzyl 2-hydroxy-3-pyrimidin-2-ylpropanoate;ethyl 2-hydroxy-3-pyrimidin-2-ylpropanoate;(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrimidin-2-ylpropanoic acid;2-hydroxy-3-pyrimidin-2-ylpropanoic acid?
The InChIKey is JIKUBSDCUMHXBG-HOPGCNRRSA-N. The full InChI is InChI=1S/C27H27N3O4.C20H21N3O4.C14H14N2O3.C9H12N2O3.C7H8N2O3/c31-26(33-17-18-7-2-1-3-8-18)23(16-24-28-13-6-14-29-24)34-27(32)30-25-21-11-4-9-19(21)15-20-10-5-12-22(20)25;24-19(25)16(11-17-21-8-3-9-22-17)27-20(26)23-18-14-6-1-4-12(14)10-13-5-2-7-15(13)18;17-12(9-13-15-7-4-8-16-13)14(18)19-10-11-5-2-1-3-6-11;1-2-14-9(13)7(12)6-8-10-4-3-5-11-8;10-5(7(11)12)4-6-8-2-1-3-9-6/h1-3,6-8,13-15,23H,4-5,9-12,16-17H2,(H,30,32);3,8-10,16H,1-2,4-7,11H2,(H,23,26)(H,24,25);1-8,12,17H,9-10H2;3-5,7,12H,2,6H2,1H3;1-3,5,10H,4H2,(H,11,12)/t;16-;;;/m.1.../s1.
What are the key properties of benzyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrimidin-2-ylpropanoate;benzyl 2-hydroxy-3-pyrimidin-2-ylpropanoate;ethyl 2-hydroxy-3-pyrimidin-2-ylpropanoate;(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrimidin-2-ylpropanoic acid;2-hydroxy-3-pyrimidin-2-ylpropanoic acid?
benzyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrimidin-2-ylpropanoate;benzyl 2-hydroxy-3-pyrimidin-2-ylpropanoate;ethyl 2-hydroxy-3-pyrimidin-2-ylpropanoate;(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrimidin-2-ylpropanoic acid;2-hydroxy-3-pyrimidin-2-ylpropanoic acid has a molecular weight of 1447.57 g/mol, XLogP of 7.59, 24 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrimidin-2-ylpropanoate;benzyl 2-hydroxy-3-pyrimidin-2-ylpropanoate;ethyl 2-hydroxy-3-pyrimidin-2-ylpropanoate;(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrimidin-2-ylpropanoic acid;2-hydroxy-3-pyrimidin-2-ylpropanoic acid is sourced from PubChem (CID 158925852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).