(4E)-N-(2-hydroxy-2-phenylethyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide

C27H27N3O4 — CID 10161505

IUPAC(4E)-N-(2-hydroxy-2-phenylethyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide
SMILESCO/N=C1\CC(C(=O)NCC(O)c2ccccc2)N(C(=O)c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C27H27N3O4/c1-34-29-23-16-24(26(32)28-17-25(31)21-10-6-3-7-11-21)30(18-23)27(33)22-14-12-20(13-15-22)19-8-4-2-5-9-19/h2-15,24-25,31H,16-18H2,1H3,(H,28,32)/b29-23+
InChIKeyMLMDRTCOOJIVBB-BYNJWEBRSA-N
MW457.53 g/mol
LogP3.42
Rot. Bonds7

About (4E)-N-(2-hydroxy-2-phenylethyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide

(4E)-N-(2-hydroxy-2-phenylethyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide (PubChem CID 10161505) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is (4E)-N-(2-hydroxy-2-phenylethyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(4E)-N-(2-hydroxy-2-phenylethyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide
PubChem CID10161505
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name(4E)-N-(2-hydroxy-2-phenylethyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide
SMILESCO/N=C1\CC(C(=O)NCC(O)c2ccccc2)N(C(=O)c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C27H27N3O4/c1-34-29-23-16-24(26(32)28-17-25(31)21-10-6-3-7-11-21)30(18-23)27(33)22-14-12-20(13-15-22)19-8-4-2-5-9-19/h2-15,24-25,31H,16-18H2,1H3,(H,28,32)/b29-23+
InChIKeyMLMDRTCOOJIVBB-BYNJWEBRSA-N
XLogP3.42
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(4E)-N-(2-hydroxy-2-phenylethyl)-4-methoxyimino-1-(4-pyridin-4-ylbenzoyl)pyrrolidine-2-carboxamide
CID 10139308
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
1-[4-(3-cyano-2-methylphenyl)benzoyl]-N-(2-hydroxy-2-phenylethyl)-4-methoxyiminopyrrolidine-2-carboxamide
CID 178063729
(2S,4Z)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-4-methoxyimino-1-[4-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxamide
CID 10164145
N-[(2R)-2-hydroxy-2-phenylethyl]-3-[(2R,4E)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]propanamide
CID 87667337
(2S)-N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide
CID 131726386
(4E)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-4-methoxyimino-1-(4-pyridin-3-ylbenzoyl)pyrrolidine-2-carboxamide
CID 10141901
(2S)-N-(2-anilinoethyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide
CID 131725611
N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetamide
CID 139969952
(4E)-4-(chloromethylidene)-N-(2-hydroxy-2-phenylethyl)-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide
CID 21092679

Frequently Asked Questions

What is the IUPAC name of (4E)-N-(2-hydroxy-2-phenylethyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide?
The IUPAC name of (4E)-N-(2-hydroxy-2-phenylethyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide (CID 10161505) is (4E)-N-(2-hydroxy-2-phenylethyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (4E)-N-(2-hydroxy-2-phenylethyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (4E)-N-(2-hydroxy-2-phenylethyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide is CO/N=C1\CC(C(=O)NCC(O)c2ccccc2)N(C(=O)c2ccc(-c3ccccc3)cc2)C1.
What is the InChIKey of (4E)-N-(2-hydroxy-2-phenylethyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide?
The InChIKey is MLMDRTCOOJIVBB-BYNJWEBRSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-34-29-23-16-24(26(32)28-17-25(31)21-10-6-3-7-11-21)30(18-23)27(33)22-14-12-20(13-15-22)19-8-4-2-5-9-19/h2-15,24-25,31H,16-18H2,1H3,(H,28,32)/b29-23+.
What are the key properties of (4E)-N-(2-hydroxy-2-phenylethyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide?
(4E)-N-(2-hydroxy-2-phenylethyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide has a molecular weight of 457.53 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-N-(2-hydroxy-2-phenylethyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 10161505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).