(3S)-3-(4-cyanophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate

C18H13N2O3- — CID 7095190

IUPAC(3S)-3-(4-cyanophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate
SMILESN#Cc1ccc([C@H](CC(=O)[O-])N2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C18H14N2O3/c19-10-12-5-7-13(8-6-12)16(9-17(21)22)20-11-14-3-1-2-4-15(14)18(20)23/h1-8,16H,9,11H2,(H,21,22)/p-1/t16-/m0/s1
InChIKeyOUCJFSOWHZMGPD-INIZCTEOSA-M
MW305.31 g/mol
LogP1.40
Rot. Bonds4

About (3S)-3-(4-cyanophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate

(3S)-3-(4-cyanophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate (PubChem CID 7095190) has the molecular formula C18H13N2O3- and a molecular weight of 305.31 g/mol. Its IUPAC name is (3S)-3-(4-cyanophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate.

Molecular Properties

Compound Name(3S)-3-(4-cyanophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate
PubChem CID7095190
Molecular FormulaC18H13N2O3-
Molecular Weight305.31 g/mol
Exact Mass305.09
IUPAC Name(3S)-3-(4-cyanophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate
SMILESN#Cc1ccc([C@H](CC(=O)[O-])N2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C18H14N2O3/c19-10-12-5-7-13(8-6-12)16(9-17(21)22)20-11-14-3-1-2-4-15(14)18(20)23/h1-8,16H,9,11H2,(H,21,22)/p-1/t16-/m0/s1
InChIKeyOUCJFSOWHZMGPD-INIZCTEOSA-M
XLogP1.40
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-(2,3-dichlorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate
CID 7062338
sodium 3-(3-ethoxy-4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate
CID 67585552
3-(4-hydroxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanehydrazide
CID 5142925
(3S)-N,N-diethyl-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92706318
(3S)-3-(4-methoxyphenyl)-N-(4-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92706304
2-[1-(4-methoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]-3H-isoindol-1-one
CID 46277897
(3S)-3-(1,3-benzodioxol-5-yl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid
CID 1485225
(3S)-3-(3-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid
CID 40562900
2-(3-oxo-1H-isoindol-2-yl)propanoate
CID 4178065
(3S)-3-(4-methylphenyl)-N-(5-methyl-2-pyridinyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92723099
(3S)-N-(2-methoxyethyl)-3-(4-methylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92723115
2-[(1S)-1-(4-methylphenyl)-3-oxo-3-(4-propylpiperazin-1-yl)propyl]-3H-isoindol-1-one
CID 92723113

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-cyanophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate?
The IUPAC name of (3S)-3-(4-cyanophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate (CID 7095190) is (3S)-3-(4-cyanophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate.
What is the SMILES notation for (3S)-3-(4-cyanophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate?
The canonical SMILES for (3S)-3-(4-cyanophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate is N#Cc1ccc([C@H](CC(=O)[O-])N2Cc3ccccc3C2=O)cc1.
What is the InChIKey of (3S)-3-(4-cyanophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate?
The InChIKey is OUCJFSOWHZMGPD-INIZCTEOSA-M. The full InChI is InChI=1S/C18H14N2O3/c19-10-12-5-7-13(8-6-12)16(9-17(21)22)20-11-14-3-1-2-4-15(14)18(20)23/h1-8,16H,9,11H2,(H,21,22)/p-1/t16-/m0/s1.
What are the key properties of (3S)-3-(4-cyanophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate?
(3S)-3-(4-cyanophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate has a molecular weight of 305.31 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-cyanophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate is sourced from PubChem (CID 7095190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).