1-[[(3R)-1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]-methylcarbamoyl]cyclopropane-1-carboxylic acid

C16H17ClN2O4 — CID 124590941

IUPAC1-[[(3R)-1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]-methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCN(C(=O)C1(C(=O)O)CC1)[C@@H]1CCN(c2ccccc2Cl)C1=O
InChIInChI=1S/C16H17ClN2O4/c1-18(14(21)16(7-8-16)15(22)23)12-6-9-19(13(12)20)11-5-3-2-4-10(11)17/h2-5,12H,6-9H2,1H3,(H,22,23)/t12-/m1/s1
InChIKeyBKLKIFDUHHOPCS-GFCCVEGCSA-N
MW336.78 g/mol
LogP1.77
Rot. Bonds4

About 1-[[(3R)-1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]-methylcarbamoyl]cyclopropane-1-carboxylic acid

1-[[(3R)-1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]-methylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 124590941) has the molecular formula C16H17ClN2O4 and a molecular weight of 336.78 g/mol. Its IUPAC name is 1-[[(3R)-1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]-methylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(3R)-1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]-methylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID124590941
Molecular FormulaC16H17ClN2O4
Molecular Weight336.78 g/mol
Exact Mass336.09
IUPAC Name1-[[(3R)-1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]-methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCN(C(=O)C1(C(=O)O)CC1)[C@@H]1CCN(c2ccccc2Cl)C1=O
InChIInChI=1S/C16H17ClN2O4/c1-18(14(21)16(7-8-16)15(22)23)12-6-9-19(13(12)20)11-5-3-2-4-10(11)17/h2-5,12H,6-9H2,1H3,(H,22,23)/t12-/m1/s1
InChIKeyBKLKIFDUHHOPCS-GFCCVEGCSA-N
XLogP1.77
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(aminomethyl)-N-[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]-N-methyloxane-4-carboxamide
CID 120932426
N-[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]-N-methyl-2-(methylamino)acetamide
CID 119783339
2-amino-N-[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]-N-methyl-2-phenylacetamide;hydrochloride
CID 119323471
(2S)-2-[[(3R)-1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]-methylamino]propanoic acid
CID 124694500
3-[[(3S)-1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]-methylamino]propanoic acid
CID 129414900
N-[(3S)-1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]-N-methylfuran-3-carboxamide
CID 95310213
3-amino-N-[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]-N-methylbutanamide;hydrochloride
CID 119783358
3-amino-N-[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]-N-methyl-3-phenylpropanamide;hydrochloride
CID 119951461
N-[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]-N-methylpiperidine-2-carboxamide;hydrochloride
CID 119323451
(2S,4S)-N-[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]-N,2-dimethylpiperidine-4-carboxamide;hydrochloride
CID 120632507
1-(2-chlorophenyl)-3-[(2-hydroxy-2-methylpropyl)-methylamino]pyrrolidin-2-one
CID 111113625
1-(2-chlorophenyl)-3-[[3-(hydroxymethyl)oxetan-3-yl]methyl-methylamino]pyrrolidin-2-one
CID 111976754

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]-methylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[(3R)-1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]-methylcarbamoyl]cyclopropane-1-carboxylic acid (CID 124590941) is 1-[[(3R)-1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]-methylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[(3R)-1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]-methylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[(3R)-1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]-methylcarbamoyl]cyclopropane-1-carboxylic acid is CN(C(=O)C1(C(=O)O)CC1)[C@@H]1CCN(c2ccccc2Cl)C1=O.
What is the InChIKey of 1-[[(3R)-1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]-methylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is BKLKIFDUHHOPCS-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H17ClN2O4/c1-18(14(21)16(7-8-16)15(22)23)12-6-9-19(13(12)20)11-5-3-2-4-10(11)17/h2-5,12H,6-9H2,1H3,(H,22,23)/t12-/m1/s1.
What are the key properties of 1-[[(3R)-1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]-methylcarbamoyl]cyclopropane-1-carboxylic acid?
1-[[(3R)-1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]-methylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 336.78 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]-methylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 124590941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).