(2S)-N-(4-chloro-3-nitrophenyl)-2-[(3R,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-phenylacetamide

C22H25ClN4O4 — CID 95785789

IUPAC(2S)-N-(4-chloro-3-nitrophenyl)-2-[(3R,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-phenylacetamide
SMILESO=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@H](c1ccccc1)N1C[C@@H](O)[C@@H](N2CCCC2)C1
InChIInChI=1S/C22H25ClN4O4/c23-17-9-8-16(12-18(17)27(30)31)24-22(29)21(15-6-2-1-3-7-15)26-13-19(20(28)14-26)25-10-4-5-11-25/h1-3,6-9,12,19-21,28H,4-5,10-11,13-14H2,(H,24,29)/t19-,20+,21-/m0/s1
InChIKeyNHDLJRIDYZMCNR-HBMCJLEFSA-N
MW444.92 g/mol
LogP3.07
Rot. Bonds6

About (2S)-N-(4-chloro-3-nitrophenyl)-2-[(3R,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-phenylacetamide

(2S)-N-(4-chloro-3-nitrophenyl)-2-[(3R,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-phenylacetamide (PubChem CID 95785789) has the molecular formula C22H25ClN4O4 and a molecular weight of 444.92 g/mol. Its IUPAC name is (2S)-N-(4-chloro-3-nitrophenyl)-2-[(3R,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-N-(4-chloro-3-nitrophenyl)-2-[(3R,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-phenylacetamide
PubChem CID95785789
Molecular FormulaC22H25ClN4O4
Molecular Weight444.92 g/mol
Exact Mass444.16
IUPAC Name(2S)-N-(4-chloro-3-nitrophenyl)-2-[(3R,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-phenylacetamide
SMILESO=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@H](c1ccccc1)N1C[C@@H](O)[C@@H](N2CCCC2)C1
InChIInChI=1S/C22H25ClN4O4/c23-17-9-8-16(12-18(17)27(30)31)24-22(29)21(15-6-2-1-3-7-15)26-13-19(20(28)14-26)25-10-4-5-11-25/h1-3,6-9,12,19-21,28H,4-5,10-11,13-14H2,(H,24,29)/t19-,20+,21-/m0/s1
InChIKeyNHDLJRIDYZMCNR-HBMCJLEFSA-N
XLogP3.07
TPSA98.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(4-chloro-3-nitrophenyl)-2-[(3S,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-phenylacetamide
CID 124866133
N-(4-chloro-3-nitrophenyl)-2-phenyl-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetamide
CID 55470848
N-[1-[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide
CID 55843039
[(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] cyclopropanecarboxylate
CID 7863188
N-(4-chloro-3-nitrophenyl)-2-(2-nitrophenoxy)-2-phenylacetamide
CID 18268134
[(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-[(1S)-1-phenylethyl]azanium
CID 8898657
N-(3-chloro-4-methoxyphenyl)-2-phenyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetamide
CID 78899528
[(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-cyclopentylacetate
CID 7722310
[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-nitrobenzoate
CID 16539342
(3R,5R)-N-(4-chloro-3-nitrophenyl)-3,5-dimethylpiperidine-1-carboxamide
CID 27493583
1-(4-chloro-3-nitrophenyl)-3-piperidin-1-ylurea
CID 2779586
2-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-N-(4-chloro-3-nitrophenyl)acetamide
CID 124743554

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-chloro-3-nitrophenyl)-2-[(3R,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-phenylacetamide?
The IUPAC name of (2S)-N-(4-chloro-3-nitrophenyl)-2-[(3R,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-phenylacetamide (CID 95785789) is (2S)-N-(4-chloro-3-nitrophenyl)-2-[(3R,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-phenylacetamide.
What is the SMILES notation for (2S)-N-(4-chloro-3-nitrophenyl)-2-[(3R,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-phenylacetamide?
The canonical SMILES for (2S)-N-(4-chloro-3-nitrophenyl)-2-[(3R,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-phenylacetamide is O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@H](c1ccccc1)N1C[C@@H](O)[C@@H](N2CCCC2)C1.
What is the InChIKey of (2S)-N-(4-chloro-3-nitrophenyl)-2-[(3R,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-phenylacetamide?
The InChIKey is NHDLJRIDYZMCNR-HBMCJLEFSA-N. The full InChI is InChI=1S/C22H25ClN4O4/c23-17-9-8-16(12-18(17)27(30)31)24-22(29)21(15-6-2-1-3-7-15)26-13-19(20(28)14-26)25-10-4-5-11-25/h1-3,6-9,12,19-21,28H,4-5,10-11,13-14H2,(H,24,29)/t19-,20+,21-/m0/s1.
What are the key properties of (2S)-N-(4-chloro-3-nitrophenyl)-2-[(3R,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-phenylacetamide?
(2S)-N-(4-chloro-3-nitrophenyl)-2-[(3R,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-phenylacetamide has a molecular weight of 444.92 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-chloro-3-nitrophenyl)-2-[(3R,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-phenylacetamide is sourced from PubChem (CID 95785789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).