(2S)-2-[(2R)-1-[2-(2-nitroanilino)acetyl]pyrrolidin-2-yl]cyclohexan-1-one

C18H23N3O4 — CID 99814914

IUPAC(2S)-2-[(2R)-1-[2-(2-nitroanilino)acetyl]pyrrolidin-2-yl]cyclohexan-1-one
SMILESO=C1CCCC[C@H]1[C@H]1CCCN1C(=O)CNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H23N3O4/c22-17-10-4-1-6-13(17)15-9-5-11-20(15)18(23)12-19-14-7-2-3-8-16(14)21(24)25/h2-3,7-8,13,15,19H,1,4-6,9-12H2/t13-,15+/m0/s1
InChIKeyIMHIMCXVBUVGCO-DZGCQCFKSA-N
MW345.40 g/mol
LogP2.76
Rot. Bonds5

About (2S)-2-[(2R)-1-[2-(2-nitroanilino)acetyl]pyrrolidin-2-yl]cyclohexan-1-one

(2S)-2-[(2R)-1-[2-(2-nitroanilino)acetyl]pyrrolidin-2-yl]cyclohexan-1-one (PubChem CID 99814914) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is (2S)-2-[(2R)-1-[2-(2-nitroanilino)acetyl]pyrrolidin-2-yl]cyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-[(2R)-1-[2-(2-nitroanilino)acetyl]pyrrolidin-2-yl]cyclohexan-1-one
PubChem CID99814914
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name(2S)-2-[(2R)-1-[2-(2-nitroanilino)acetyl]pyrrolidin-2-yl]cyclohexan-1-one
SMILESO=C1CCCC[C@H]1[C@H]1CCCN1C(=O)CNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H23N3O4/c22-17-10-4-1-6-13(17)15-9-5-11-20(15)18(23)12-19-14-7-2-3-8-16(14)21(24)25/h2-3,7-8,13,15,19H,1,4-6,9-12H2/t13-,15+/m0/s1
InChIKeyIMHIMCXVBUVGCO-DZGCQCFKSA-N
XLogP2.76
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(2R)-2-[(2S)-1-[2-(2-nitroanilino)acetyl]pyrrolidin-2-yl]cyclohexan-1-one
CID 99814917
1-(4-aminopiperidin-1-yl)-2-(2-nitroanilino)ethanone
CID 119375489
1-[3-(2-nitroanilino)propanoyl]piperidine-2-carboxylic acid
CID 119175826
N-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-(2-nitroanilino)acetamide
CID 100850407
(2R)-N,N-dimethyl-1-[3-(2-nitroanilino)propanoyl]pyrrolidine-2-carboxamide
CID 95312226
1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(2-nitroanilino)ethanone
CID 110026599
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(2-nitroanilino)ethanone
CID 119624128
2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2-nitroanilino)ethyl]acetamide
CID 9278370
2-[1-(3-cyclopentylpropanoyl)pyrrolidin-2-yl]cyclohexan-1-one
CID 79539486
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(2-piperidin-1-ylanilino)ethanone
CID 78826907
2-(2-methyl-3-nitroanilino)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 51199558
2-[1-[2-(4-bromophenyl)acetyl]pyrrolidin-2-yl]cyclopentan-1-one
CID 79538751

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R)-1-[2-(2-nitroanilino)acetyl]pyrrolidin-2-yl]cyclohexan-1-one?
The IUPAC name of (2S)-2-[(2R)-1-[2-(2-nitroanilino)acetyl]pyrrolidin-2-yl]cyclohexan-1-one (CID 99814914) is (2S)-2-[(2R)-1-[2-(2-nitroanilino)acetyl]pyrrolidin-2-yl]cyclohexan-1-one.
What is the SMILES notation for (2S)-2-[(2R)-1-[2-(2-nitroanilino)acetyl]pyrrolidin-2-yl]cyclohexan-1-one?
The canonical SMILES for (2S)-2-[(2R)-1-[2-(2-nitroanilino)acetyl]pyrrolidin-2-yl]cyclohexan-1-one is O=C1CCCC[C@H]1[C@H]1CCCN1C(=O)CNc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2S)-2-[(2R)-1-[2-(2-nitroanilino)acetyl]pyrrolidin-2-yl]cyclohexan-1-one?
The InChIKey is IMHIMCXVBUVGCO-DZGCQCFKSA-N. The full InChI is InChI=1S/C18H23N3O4/c22-17-10-4-1-6-13(17)15-9-5-11-20(15)18(23)12-19-14-7-2-3-8-16(14)21(24)25/h2-3,7-8,13,15,19H,1,4-6,9-12H2/t13-,15+/m0/s1.
What are the key properties of (2S)-2-[(2R)-1-[2-(2-nitroanilino)acetyl]pyrrolidin-2-yl]cyclohexan-1-one?
(2S)-2-[(2R)-1-[2-(2-nitroanilino)acetyl]pyrrolidin-2-yl]cyclohexan-1-one has a molecular weight of 345.40 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R)-1-[2-(2-nitroanilino)acetyl]pyrrolidin-2-yl]cyclohexan-1-one is sourced from PubChem (CID 99814914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).