cyclopentyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrimidin-2-ylpropanoate

C25H29N3O4 — CID 150754243

IUPACcyclopentyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrimidin-2-ylpropanoate
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)O[C@H](Cc1ncccn1)C(=O)OC1CCCC1
InChIInChI=1S/C25H29N3O4/c29-24(31-18-8-1-2-9-18)21(15-22-26-12-5-13-27-22)32-25(30)28-23-19-10-3-6-16(19)14-17-7-4-11-20(17)23/h5,12-14,18,21H,1-4,6-11,15H2,(H,28,30)/t21-/m1/s1
InChIKeyJWNAQLNHDHFHEX-OAQYLSRUSA-N
MW435.52 g/mol
LogP4.10
Rot. Bonds6

About cyclopentyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrimidin-2-ylpropanoate

cyclopentyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrimidin-2-ylpropanoate (PubChem CID 150754243) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is cyclopentyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrimidin-2-ylpropanoate.

Molecular Properties

Compound Namecyclopentyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrimidin-2-ylpropanoate
PubChem CID150754243
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Namecyclopentyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrimidin-2-ylpropanoate
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)O[C@H](Cc1ncccn1)C(=O)OC1CCCC1
InChIInChI=1S/C25H29N3O4/c29-24(31-18-8-1-2-9-18)21(15-22-26-12-5-13-27-22)32-25(30)28-23-19-10-3-6-16(19)14-17-7-4-11-20(17)23/h5,12-14,18,21H,1-4,6-11,15H2,(H,28,30)/t21-/m1/s1
InChIKeyJWNAQLNHDHFHEX-OAQYLSRUSA-N
XLogP4.10
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

cyclopentyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)acetate
CID 137463345
(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrazol-1-ylpropanoic acid
CID 137463529
ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(oxan-4-yloxy)propanoate
CID 170188192
ethyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)propanoate;ethyl (2R)-2-hydroxypropanoate
CID 158499287
ethyl 3-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyridinyl]propanoate
CID 175028868
2-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-2-methyl-4-oxobutan-2-yl]oxy-3-pyrazol-1-ylpropanoic acid;2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrazol-1-ylpropanoic acid
CID 175030196
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
methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-pyrazin-2-ylpropanoate
CID 146558910
cyclohexyl N-pyridin-2-ylcarbamate
CID 127539206
S-cyclobutylthiohydroxylamine;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea
CID 154660432
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-sulfinylurea
CID 146515062
cyclohexyl 2-pyridin-2-ylpropanoate
CID 21278953

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrimidin-2-ylpropanoate?
The IUPAC name of cyclopentyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrimidin-2-ylpropanoate (CID 150754243) is cyclopentyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrimidin-2-ylpropanoate.
What is the SMILES notation for cyclopentyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrimidin-2-ylpropanoate?
The canonical SMILES for cyclopentyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrimidin-2-ylpropanoate is O=C(Nc1c2c(cc3c1CCC3)CCC2)O[C@H](Cc1ncccn1)C(=O)OC1CCCC1.
What is the InChIKey of cyclopentyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrimidin-2-ylpropanoate?
The InChIKey is JWNAQLNHDHFHEX-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H29N3O4/c29-24(31-18-8-1-2-9-18)21(15-22-26-12-5-13-27-22)32-25(30)28-23-19-10-3-6-16(19)14-17-7-4-11-20(17)23/h5,12-14,18,21H,1-4,6-11,15H2,(H,28,30)/t21-/m1/s1.
What are the key properties of cyclopentyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrimidin-2-ylpropanoate?
cyclopentyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrimidin-2-ylpropanoate has a molecular weight of 435.52 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrimidin-2-ylpropanoate is sourced from PubChem (CID 150754243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).