(2S)-2-benzoyl-3-[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidin-3-yl]-3-oxopropanenitrile

C18H18N2O3 — CID 98142517

IUPAC(2S)-2-benzoyl-3-[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidin-3-yl]-3-oxopropanenitrile
SMILESN#C[C@H](C(=O)c1ccccc1)C(=O)[C@H]1CC(=O)N(CC2CC2)C1
InChIInChI=1S/C18H18N2O3/c19-9-15(17(22)13-4-2-1-3-5-13)18(23)14-8-16(21)20(11-14)10-12-6-7-12/h1-5,12,14-15H,6-8,10-11H2/t14-,15+/m0/s1
InChIKeyVICXGEKRTLYUMN-LSDHHAIUSA-N
MW310.35 g/mol
LogP1.84
Rot. Bonds6

About (2S)-2-benzoyl-3-[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidin-3-yl]-3-oxopropanenitrile

(2S)-2-benzoyl-3-[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidin-3-yl]-3-oxopropanenitrile (PubChem CID 98142517) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is (2S)-2-benzoyl-3-[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidin-3-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name(2S)-2-benzoyl-3-[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidin-3-yl]-3-oxopropanenitrile
PubChem CID98142517
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name(2S)-2-benzoyl-3-[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidin-3-yl]-3-oxopropanenitrile
SMILESN#C[C@H](C(=O)c1ccccc1)C(=O)[C@H]1CC(=O)N(CC2CC2)C1
InChIInChI=1S/C18H18N2O3/c19-9-15(17(22)13-4-2-1-3-5-13)18(23)14-8-16(21)20(11-14)10-12-6-7-12/h1-5,12,14-15H,6-8,10-11H2/t14-,15+/m0/s1
InChIKeyVICXGEKRTLYUMN-LSDHHAIUSA-N
XLogP1.84
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[1-(cyclopropylmethyl)-5-oxopyrrolidin-3-yl]-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile
CID 78869227
(2R)-3-[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidin-3-yl]-2-(2,6-dimethylpyrimidin-4-yl)-3-oxopropanenitrile
CID 95996757
(2R)-2-[[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 97185645
3-[[[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 97077053
(2S,3S)-3-[[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-methyl-3-phenylpropanoic acid
CID 100901057
1-(cyclopropylmethyl)-N-[2-(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 61497970
2-[[1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-methyl-3-phenylpropanoic acid
CID 75383641
5-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidine-3-carboxylic acid
CID 168691313
2-[[1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-[2-(trifluoromethyl)phenyl]acetic acid
CID 71915617
(3R)-1-(cyclopropylmethyl)-5-oxo-N-(5-phenyl-2-pyridinyl)pyrrolidine-3-carboxamide
CID 97016454
cyclohexyl (3S)-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 52577395
(3S)-1-(cyclopropylmethyl)-N-methyl-5-oxo-N-[(1R)-1-pyridin-2-ylethyl]pyrrolidine-3-carboxamide
CID 95231445

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzoyl-3-[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidin-3-yl]-3-oxopropanenitrile?
The IUPAC name of (2S)-2-benzoyl-3-[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidin-3-yl]-3-oxopropanenitrile (CID 98142517) is (2S)-2-benzoyl-3-[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidin-3-yl]-3-oxopropanenitrile.
What is the SMILES notation for (2S)-2-benzoyl-3-[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidin-3-yl]-3-oxopropanenitrile?
The canonical SMILES for (2S)-2-benzoyl-3-[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidin-3-yl]-3-oxopropanenitrile is N#C[C@H](C(=O)c1ccccc1)C(=O)[C@H]1CC(=O)N(CC2CC2)C1.
What is the InChIKey of (2S)-2-benzoyl-3-[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidin-3-yl]-3-oxopropanenitrile?
The InChIKey is VICXGEKRTLYUMN-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H18N2O3/c19-9-15(17(22)13-4-2-1-3-5-13)18(23)14-8-16(21)20(11-14)10-12-6-7-12/h1-5,12,14-15H,6-8,10-11H2/t14-,15+/m0/s1.
What are the key properties of (2S)-2-benzoyl-3-[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidin-3-yl]-3-oxopropanenitrile?
(2S)-2-benzoyl-3-[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidin-3-yl]-3-oxopropanenitrile has a molecular weight of 310.35 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzoyl-3-[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidin-3-yl]-3-oxopropanenitrile is sourced from PubChem (CID 98142517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).