(2S)-N-benzyl-1-(2,2-diphenylacetyl)-4-methoxyiminopyrrolidine-2-carboxamide

C27H27N3O3 — CID 131725459

IUPAC(2S)-N-benzyl-1-(2,2-diphenylacetyl)-4-methoxyiminopyrrolidine-2-carboxamide
SMILESCON=C1C[C@@H](C(=O)NCc2ccccc2)N(C(=O)C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C27H27N3O3/c1-33-29-23-17-24(26(31)28-18-20-11-5-2-6-12-20)30(19-23)27(32)25(21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,24-25H,17-19H2,1H3,(H,28,31)/t24-/m0/s1
InChIKeyNIXWYJQVHUCOIO-DEOSSOPVSA-N
MW441.53 g/mol
LogP3.74
Rot. Bonds7

About (2S)-N-benzyl-1-(2,2-diphenylacetyl)-4-methoxyiminopyrrolidine-2-carboxamide

(2S)-N-benzyl-1-(2,2-diphenylacetyl)-4-methoxyiminopyrrolidine-2-carboxamide (PubChem CID 131725459) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is (2S)-N-benzyl-1-(2,2-diphenylacetyl)-4-methoxyiminopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-benzyl-1-(2,2-diphenylacetyl)-4-methoxyiminopyrrolidine-2-carboxamide
PubChem CID131725459
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Name(2S)-N-benzyl-1-(2,2-diphenylacetyl)-4-methoxyiminopyrrolidine-2-carboxamide
SMILESCON=C1C[C@@H](C(=O)NCc2ccccc2)N(C(=O)C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C27H27N3O3/c1-33-29-23-17-24(26(31)28-18-20-11-5-2-6-12-20)30(19-23)27(32)25(21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,24-25H,17-19H2,1H3,(H,28,31)/t24-/m0/s1
InChIKeyNIXWYJQVHUCOIO-DEOSSOPVSA-N
XLogP3.74
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,4E)-N-benzyl-1-(2,2-diphenylacetyl)-4-[(4-methoxyphenyl)methoxyimino]pyrrolidine-2-carboxamide
CID 87752107
(2S)-N-[2-(diethylamino)ethyl]-1-(2,2-diphenylacetyl)-4-methoxyiminopyrrolidine-2-carboxamide
CID 131726363
(4E)-N-(2-hydroxy-2-phenylethyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide
CID 10161505
(4E)-N-(2-hydroxy-2-phenylethyl)-4-methoxyimino-1-(4-pyridin-4-ylbenzoyl)pyrrolidine-2-carboxamide
CID 10139308
(2S,4Z)-4-methoxyimino-N-(naphthalen-1-ylmethyl)-1-(2-phenoxyacetyl)pyrrolidine-2-carboxamide
CID 10181155
(4Z)-4-methoxyimino-N-(naphthalen-1-ylmethyl)-1-(2-phenoxyacetyl)pyrrolidine-2-carboxamide
CID 10224687
N-[(2S)-2-hydroxy-2-phenylethyl]-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidine-2-carboxamide
CID 87886728
(2S)-N-[(2R)-2-hydroxy-2-phenylethyl]-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidine-2-carboxamide
CID 131725575
(2S,4Z)-N-[(2S)-2-hydroxy-2-phenylethyl]-4-methoxyimino-1-(4-pyridin-2-ylbenzoyl)pyrrolidine-2-carboxamide
CID 87753023
(2S)-N-[(2S)-2-hydroxy-2-phenylethyl]-4-methoxyimino-1-[2-[2-(trifluoromethyl)phenyl]benzoyl]pyrrolidine-2-carboxamide
CID 131725670
(2S)-N-(2-anilinoethyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide
CID 131725611
methyl (3R)-5-benzyl-2-(2,2-diphenylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 10390192

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-1-(2,2-diphenylacetyl)-4-methoxyiminopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-benzyl-1-(2,2-diphenylacetyl)-4-methoxyiminopyrrolidine-2-carboxamide (CID 131725459) is (2S)-N-benzyl-1-(2,2-diphenylacetyl)-4-methoxyiminopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-benzyl-1-(2,2-diphenylacetyl)-4-methoxyiminopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-benzyl-1-(2,2-diphenylacetyl)-4-methoxyiminopyrrolidine-2-carboxamide is CON=C1C[C@@H](C(=O)NCc2ccccc2)N(C(=O)C(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of (2S)-N-benzyl-1-(2,2-diphenylacetyl)-4-methoxyiminopyrrolidine-2-carboxamide?
The InChIKey is NIXWYJQVHUCOIO-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-33-29-23-17-24(26(31)28-18-20-11-5-2-6-12-20)30(19-23)27(32)25(21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,24-25H,17-19H2,1H3,(H,28,31)/t24-/m0/s1.
What are the key properties of (2S)-N-benzyl-1-(2,2-diphenylacetyl)-4-methoxyiminopyrrolidine-2-carboxamide?
(2S)-N-benzyl-1-(2,2-diphenylacetyl)-4-methoxyiminopyrrolidine-2-carboxamide has a molecular weight of 441.53 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-1-(2,2-diphenylacetyl)-4-methoxyiminopyrrolidine-2-carboxamide is sourced from PubChem (CID 131725459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).