methyl 2-[(2S,4Z)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetate

C21H22N2O4 — CID 140538983

IUPACmethyl 2-[(2S,4Z)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetate
SMILESCO/N=C1/C[C@@H](CC(=O)OC)N(C(=O)c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C21H22N2O4/c1-26-20(24)13-19-12-18(22-27-2)14-23(19)21(25)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-11,19H,12-14H2,1-2H3/b22-18-/t19-/m0/s1
InChIKeyAVOGRRMMJVGQFI-ODXGNSPJSA-N
MW366.42 g/mol
LogP3.13
Rot. Bonds5

About methyl 2-[(2S,4Z)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetate

methyl 2-[(2S,4Z)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetate (PubChem CID 140538983) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is methyl 2-[(2S,4Z)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,4Z)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetate
PubChem CID140538983
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Namemethyl 2-[(2S,4Z)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetate
SMILESCO/N=C1/C[C@@H](CC(=O)OC)N(C(=O)c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C21H22N2O4/c1-26-20(24)13-19-12-18(22-27-2)14-23(19)21(25)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-11,19H,12-14H2,1-2H3/b22-18-/t19-/m0/s1
InChIKeyAVOGRRMMJVGQFI-ODXGNSPJSA-N
XLogP3.13
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.13
H-Bond Donors ≤ 50
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

2-[(2S,4Z)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetamide
CID 140538982
[(2S,4Z)-2-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 58585497
[(2S,4Z)-2-(2-hydroxyethyl)-4-methoxyiminopyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 58585499
N-(1-hydroxypropan-2-yl)-2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetamide
CID 139969868
2-[(4E)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1-morpholin-4-ylethanone
CID 10047811
2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 139969973
N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetamide
CID 139969952
2-[(2S)-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]-N-methylacetamide
CID 139969842
3-[(4Z)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1-morpholin-4-ylpropan-1-one
CID 87236383
N-[(2R)-2-hydroxy-2-phenylethyl]-3-[(2R,4E)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]propanamide
CID 87667337
(1R,2S,3R,4S)-3-[[2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 139969921
(2S,4E)-N'-hydroxy-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboximidamide
CID 86614668

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,4Z)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetate?
The IUPAC name of methyl 2-[(2S,4Z)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetate (CID 140538983) is methyl 2-[(2S,4Z)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,4Z)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S,4Z)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetate is CO/N=C1/C[C@@H](CC(=O)OC)N(C(=O)c2ccc(-c3ccccc3)cc2)C1.
What is the InChIKey of methyl 2-[(2S,4Z)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetate?
The InChIKey is AVOGRRMMJVGQFI-ODXGNSPJSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-26-20(24)13-19-12-18(22-27-2)14-23(19)21(25)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-11,19H,12-14H2,1-2H3/b22-18-/t19-/m0/s1.
What are the key properties of methyl 2-[(2S,4Z)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetate?
methyl 2-[(2S,4Z)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetate has a molecular weight of 366.42 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,4Z)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetate is sourced from PubChem (CID 140538983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).