N-[5-[(2S)-1-(3-chloro-4-nitrophenyl)pyrrolidin-2-yl]-1H-pyrrol-2-yl]acetamide

C16H17ClN4O3 — CID 59654084

IUPACN-[5-[(2S)-1-(3-chloro-4-nitrophenyl)pyrrolidin-2-yl]-1H-pyrrol-2-yl]acetamide
SMILESCC(=O)Nc1ccc([C@@H]2CCCN2c2ccc([N+](=O)[O-])c(Cl)c2)[nH]1
InChIInChI=1S/C16H17ClN4O3/c1-10(22)18-16-7-5-13(19-16)15-3-2-8-20(15)11-4-6-14(21(23)24)12(17)9-11/h4-7,9,15,19H,2-3,8H2,1H3,(H,18,22)/t15-/m0/s1
InChIKeyFHFCOHMOEJRSDR-HNNXBMFYSA-N
MW348.79 g/mol
LogP3.88
Rot. Bonds4

About N-[5-[(2S)-1-(3-chloro-4-nitrophenyl)pyrrolidin-2-yl]-1H-pyrrol-2-yl]acetamide

N-[5-[(2S)-1-(3-chloro-4-nitrophenyl)pyrrolidin-2-yl]-1H-pyrrol-2-yl]acetamide (PubChem CID 59654084) has the molecular formula C16H17ClN4O3 and a molecular weight of 348.79 g/mol. Its IUPAC name is N-[5-[(2S)-1-(3-chloro-4-nitrophenyl)pyrrolidin-2-yl]-1H-pyrrol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[(2S)-1-(3-chloro-4-nitrophenyl)pyrrolidin-2-yl]-1H-pyrrol-2-yl]acetamide
PubChem CID59654084
Molecular FormulaC16H17ClN4O3
Molecular Weight348.79 g/mol
Exact Mass348.10
IUPAC NameN-[5-[(2S)-1-(3-chloro-4-nitrophenyl)pyrrolidin-2-yl]-1H-pyrrol-2-yl]acetamide
SMILESCC(=O)Nc1ccc([C@@H]2CCCN2c2ccc([N+](=O)[O-])c(Cl)c2)[nH]1
InChIInChI=1S/C16H17ClN4O3/c1-10(22)18-16-7-5-13(19-16)15-3-2-8-20(15)11-4-6-14(21(23)24)12(17)9-11/h4-7,9,15,19H,2-3,8H2,1H3,(H,18,22)/t15-/m0/s1
InChIKeyFHFCOHMOEJRSDR-HNNXBMFYSA-N
XLogP3.88
TPSA91.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-[4-(2,3-dimethylpiperidin-1-yl)-2-nitrophenyl]ethanone
CID 104529643
N-(4-acetamidophenyl)-3-(3-chloro-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
CID 126600224
1-[5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone
CID 104613541
methyl 4-[(2R,5S)-3-(3-chloro-4-nitrophenyl)-2-methyl-1,3-oxazolidine-5-carbonyl]piperazine-1-carboxylate
CID 126611110
(3S)-1-(3-chloro-4-nitrophenyl)-3-fluoropyrrolidine
CID 169450917
[1-(3-chloro-4-nitrophenyl)piperidin-4-yl]methanol
CID 167440016
2-(4-chloro-3-nitrophenyl)-1-(3-fluoro-4-methylsulfonylphenyl)pyrrolidine
CID 150065547
5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-nitrobenzoic acid
CID 65320737
1-(5-chloro-2-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 113315902
[5-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 133333516
1,3,5-trimethyl-4-[1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]pyrazole
CID 133401505
1-(4-chloro-2-nitrophenyl)-N,N-dimethylpyrrolidine-2-carboxamide
CID 134032255

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2S)-1-(3-chloro-4-nitrophenyl)pyrrolidin-2-yl]-1H-pyrrol-2-yl]acetamide?
The IUPAC name of N-[5-[(2S)-1-(3-chloro-4-nitrophenyl)pyrrolidin-2-yl]-1H-pyrrol-2-yl]acetamide (CID 59654084) is N-[5-[(2S)-1-(3-chloro-4-nitrophenyl)pyrrolidin-2-yl]-1H-pyrrol-2-yl]acetamide.
What is the SMILES notation for N-[5-[(2S)-1-(3-chloro-4-nitrophenyl)pyrrolidin-2-yl]-1H-pyrrol-2-yl]acetamide?
The canonical SMILES for N-[5-[(2S)-1-(3-chloro-4-nitrophenyl)pyrrolidin-2-yl]-1H-pyrrol-2-yl]acetamide is CC(=O)Nc1ccc([C@@H]2CCCN2c2ccc([N+](=O)[O-])c(Cl)c2)[nH]1.
What is the InChIKey of N-[5-[(2S)-1-(3-chloro-4-nitrophenyl)pyrrolidin-2-yl]-1H-pyrrol-2-yl]acetamide?
The InChIKey is FHFCOHMOEJRSDR-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H17ClN4O3/c1-10(22)18-16-7-5-13(19-16)15-3-2-8-20(15)11-4-6-14(21(23)24)12(17)9-11/h4-7,9,15,19H,2-3,8H2,1H3,(H,18,22)/t15-/m0/s1.
What are the key properties of N-[5-[(2S)-1-(3-chloro-4-nitrophenyl)pyrrolidin-2-yl]-1H-pyrrol-2-yl]acetamide?
N-[5-[(2S)-1-(3-chloro-4-nitrophenyl)pyrrolidin-2-yl]-1H-pyrrol-2-yl]acetamide has a molecular weight of 348.79 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2S)-1-(3-chloro-4-nitrophenyl)pyrrolidin-2-yl]-1H-pyrrol-2-yl]acetamide is sourced from PubChem (CID 59654084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).