ethyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)propanoate;ethyl (2R)-2-hydroxypropanoate

C23H33NO7 — CID 158499287

IUPACethyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)propanoate;ethyl (2R)-2-hydroxypropanoate
SMILESCCOC(=O)[C@@H](C)O.CCOC(=O)[C@@H](C)OC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C18H23NO4.C5H10O3/c1-3-22-17(20)11(2)23-18(21)19-16-14-8-4-6-12(14)10-13-7-5-9-15(13)16;1-3-8-5(7)4(2)6/h10-11H,3-9H2,1-2H3,(H,19,21);4,6H,3H2,1-2H3/t11-;4-/m11/s1
InChIKeyHJRPISQVRCAVCP-GFEFYVLUSA-N
MW435.52 g/mol
LogP3.09
Rot. Bonds6

About ethyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)propanoate;ethyl (2R)-2-hydroxypropanoate

ethyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)propanoate;ethyl (2R)-2-hydroxypropanoate (PubChem CID 158499287) has the molecular formula C23H33NO7 and a molecular weight of 435.52 g/mol. Its IUPAC name is ethyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)propanoate;ethyl (2R)-2-hydroxypropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)propanoate;ethyl (2R)-2-hydroxypropanoate
PubChem CID158499287
Molecular FormulaC23H33NO7
Molecular Weight435.52 g/mol
Exact Mass435.23
IUPAC Nameethyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)propanoate;ethyl (2R)-2-hydroxypropanoate
SMILESCCOC(=O)[C@@H](C)O.CCOC(=O)[C@@H](C)OC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C18H23NO4.C5H10O3/c1-3-22-17(20)11(2)23-18(21)19-16-14-8-4-6-12(14)10-13-7-5-9-15(13)16;1-3-8-5(7)4(2)6/h10-11H,3-9H2,1-2H3,(H,19,21);4,6H,3H2,1-2H3/t11-;4-/m11/s1
InChIKeyHJRPISQVRCAVCP-GFEFYVLUSA-N
XLogP3.09
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(oxan-4-yloxy)propanoate
CID 170188192
ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(3-methylpyrazol-1-yl)propanoate
CID 137473076
ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyridazin-3-ylpropanoate
CID 137472977
ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyridin-3-ylpropanoate
CID 137472972
ethyl 3-(3-cyanophenyl)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)propanoate
CID 170188196
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
diethyl-[(2S)-1-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1-oxopropan-2-yl]azanium
CID 6947938
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
2-(diethylamino)-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)propanamide;hydrochloride
CID 3069966
(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrazol-1-ylpropanoic acid
CID 137463529
ethyl 2-(7-chloro-2,3-dihydro-1H-inden-5-yl)-2-hydroxyacetate
CID 117389947
1-butan-2-ylsulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 142529699

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)propanoate;ethyl (2R)-2-hydroxypropanoate?
The IUPAC name of ethyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)propanoate;ethyl (2R)-2-hydroxypropanoate (CID 158499287) is ethyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)propanoate;ethyl (2R)-2-hydroxypropanoate.
What is the SMILES notation for ethyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)propanoate;ethyl (2R)-2-hydroxypropanoate?
The canonical SMILES for ethyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)propanoate;ethyl (2R)-2-hydroxypropanoate is CCOC(=O)[C@@H](C)O.CCOC(=O)[C@@H](C)OC(=O)Nc1c2c(cc3c1CCC3)CCC2.
What is the InChIKey of ethyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)propanoate;ethyl (2R)-2-hydroxypropanoate?
The InChIKey is HJRPISQVRCAVCP-GFEFYVLUSA-N. The full InChI is InChI=1S/C18H23NO4.C5H10O3/c1-3-22-17(20)11(2)23-18(21)19-16-14-8-4-6-12(14)10-13-7-5-9-15(13)16;1-3-8-5(7)4(2)6/h10-11H,3-9H2,1-2H3,(H,19,21);4,6H,3H2,1-2H3/t11-;4-/m11/s1.
What are the key properties of ethyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)propanoate;ethyl (2R)-2-hydroxypropanoate?
ethyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)propanoate;ethyl (2R)-2-hydroxypropanoate has a molecular weight of 435.52 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)propanoate;ethyl (2R)-2-hydroxypropanoate is sourced from PubChem (CID 158499287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).