(2S)-1-(4-chlorophenyl)-N-[(Z)-3-hydroxy-4,4-dimethylpent-2-enimidoyl]pyrrolidine-2-carboxamide

C18H24ClN3O2 — CID 173480363

IUPAC(2S)-1-(4-chlorophenyl)-N-[(Z)-3-hydroxy-4,4-dimethylpent-2-enimidoyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\C=C(/O)C(C)(C)C)NC(=O)[C@@H]1CCCN1c1ccc(Cl)cc1
InChIInChI=1S/C18H24ClN3O2/c1-18(2,3)15(23)11-16(20)21-17(24)14-5-4-10-22(14)13-8-6-12(19)7-9-13/h6-9,11,14,23H,4-5,10H2,1-3H3,(H2,20,21,24)/b15-11-/t14-/m0/s1
InChIKeyBRSBWXCYSMANOX-XFNCEPBJSA-N
MW349.86 g/mol
LogP3.89
Rot. Bonds3

About (2S)-1-(4-chlorophenyl)-N-[(Z)-3-hydroxy-4,4-dimethylpent-2-enimidoyl]pyrrolidine-2-carboxamide

(2S)-1-(4-chlorophenyl)-N-[(Z)-3-hydroxy-4,4-dimethylpent-2-enimidoyl]pyrrolidine-2-carboxamide (PubChem CID 173480363) has the molecular formula C18H24ClN3O2 and a molecular weight of 349.86 g/mol. Its IUPAC name is (2S)-1-(4-chlorophenyl)-N-[(Z)-3-hydroxy-4,4-dimethylpent-2-enimidoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(4-chlorophenyl)-N-[(Z)-3-hydroxy-4,4-dimethylpent-2-enimidoyl]pyrrolidine-2-carboxamide
PubChem CID173480363
Molecular FormulaC18H24ClN3O2
Molecular Weight349.86 g/mol
Exact Mass349.16
IUPAC Name(2S)-1-(4-chlorophenyl)-N-[(Z)-3-hydroxy-4,4-dimethylpent-2-enimidoyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\C=C(/O)C(C)(C)C)NC(=O)[C@@H]1CCCN1c1ccc(Cl)cc1
InChIInChI=1S/C18H24ClN3O2/c1-18(2,3)15(23)11-16(20)21-17(24)14-5-4-10-22(14)13-8-6-12(19)7-9-13/h6-9,11,14,23H,4-5,10H2,1-3H3,(H2,20,21,24)/b15-11-/t14-/m0/s1
InChIKeyBRSBWXCYSMANOX-XFNCEPBJSA-N
XLogP3.89
TPSA76.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[(Z)-3-hydroxy-4,4-dimethylpent-2-enimidoyl]-1-[5-(trifluoromethyl)-2-pyridinyl]azetidine-2-carboxamide
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1-(4-chlorophenyl)-N-(5-hydroxy-3-imino-4,4-dimethylpentanoyl)azetidine-2-carboxamide
CID 91452631
(2S)-N-benzyl-1-(4-chlorophenyl)pyrrolidine-2-carboxamide
CID 90115301
N-(1-acetylpiperidin-4-yl)-1-(4-chlorophenyl)pyrrolidine-2-carboxamide
CID 75218553
(2S)-1-(4-chlorophenyl)piperidine-2-carboxylic acid
CID 58564077
(2S)-1-(4-chlorophenyl)pyrrolidine-2-carboxamide
CID 70876168
2-chloro-1-[(2R)-1-(4-chlorophenyl)pyrrolidin-2-yl]ethanone
CID 162743616
(2S)-1-(4-chlorophenyl)-N-[1-(4-chlorophenyl)propan-2-yl]pyrrolidine-2-carboxamide
CID 46844065
1-(4-chlorophenyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 75218836
(2S)-1-(4-chlorophenyl)-N-(4-cyclopropyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-chlorophenyl)-N-[(Z)-3-hydroxy-4,4-dimethylpent-2-enimidoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(4-chlorophenyl)-N-[(Z)-3-hydroxy-4,4-dimethylpent-2-enimidoyl]pyrrolidine-2-carboxamide (CID 173480363) is (2S)-1-(4-chlorophenyl)-N-[(Z)-3-hydroxy-4,4-dimethylpent-2-enimidoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(4-chlorophenyl)-N-[(Z)-3-hydroxy-4,4-dimethylpent-2-enimidoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(4-chlorophenyl)-N-[(Z)-3-hydroxy-4,4-dimethylpent-2-enimidoyl]pyrrolidine-2-carboxamide is [H]/N=C(\C=C(/O)C(C)(C)C)NC(=O)[C@@H]1CCCN1c1ccc(Cl)cc1.
What is the InChIKey of (2S)-1-(4-chlorophenyl)-N-[(Z)-3-hydroxy-4,4-dimethylpent-2-enimidoyl]pyrrolidine-2-carboxamide?
The InChIKey is BRSBWXCYSMANOX-XFNCEPBJSA-N. The full InChI is InChI=1S/C18H24ClN3O2/c1-18(2,3)15(23)11-16(20)21-17(24)14-5-4-10-22(14)13-8-6-12(19)7-9-13/h6-9,11,14,23H,4-5,10H2,1-3H3,(H2,20,21,24)/b15-11-/t14-/m0/s1.
What are the key properties of (2S)-1-(4-chlorophenyl)-N-[(Z)-3-hydroxy-4,4-dimethylpent-2-enimidoyl]pyrrolidine-2-carboxamide?
(2S)-1-(4-chlorophenyl)-N-[(Z)-3-hydroxy-4,4-dimethylpent-2-enimidoyl]pyrrolidine-2-carboxamide has a molecular weight of 349.86 g/mol, XLogP of 3.89, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-chlorophenyl)-N-[(Z)-3-hydroxy-4,4-dimethylpent-2-enimidoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 173480363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).