4-[(2S,4S)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]-N-methyl-3-nitrobenzamide

C18H25N3O4 — CID 124799982

IUPAC4-[(2S,4S)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]-N-methyl-3-nitrobenzamide
SMILESCNC(=O)c1ccc(N2C[C@@H](O)C[C@H]2C2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H25N3O4/c1-19-18(23)13-7-8-15(17(9-13)21(24)25)20-11-14(22)10-16(20)12-5-3-2-4-6-12/h7-9,12,14,16,22H,2-6,10-11H2,1H3,(H,19,23)/t14-,16-/m0/s1
InChIKeyGFOVAEYDNONLFQ-HOCLYGCPSA-N
MW347.42 g/mol
LogP2.47
Rot. Bonds4

About 4-[(2S,4S)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]-N-methyl-3-nitrobenzamide

4-[(2S,4S)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]-N-methyl-3-nitrobenzamide (PubChem CID 124799982) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is 4-[(2S,4S)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-[(2S,4S)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]-N-methyl-3-nitrobenzamide
PubChem CID124799982
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name4-[(2S,4S)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]-N-methyl-3-nitrobenzamide
SMILESCNC(=O)c1ccc(N2C[C@@H](O)C[C@H]2C2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H25N3O4/c1-19-18(23)13-7-8-15(17(9-13)21(24)25)20-11-14(22)10-16(20)12-5-3-2-4-6-12/h7-9,12,14,16,22H,2-6,10-11H2,1H3,(H,19,23)/t14-,16-/m0/s1
InChIKeyGFOVAEYDNONLFQ-HOCLYGCPSA-N
XLogP2.47
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.47
H-Bond Donors ≤ 52
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

4-(4-hydroxypiperidin-1-yl)-N-methyl-3-nitrobenzamide
CID 47370355
N-methyl-4-[(2S)-2-(morpholine-4-carbonyl)piperidin-1-yl]-3-nitrobenzamide
CID 95787435
methyl 2-[[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-nitrobenzoyl]amino]propanoate
CID 133354483
3-(3-hydroxyazetidin-1-yl)-N-methyl-4-nitrobenzamide
CID 82988879
4-(cycloheptylamino)-N-methyl-3-nitrobenzamide
CID 78969732
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-nitrobenzoic acid
CID 65320781
4-[4-(cyclopropylamino)piperidin-1-yl]-N-methyl-3-nitrobenzamide
CID 133381220
4-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-3-nitrobenzamide
CID 78998954
(2R)-1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-2-carboxylic acid
CID 122051881
4-[[(2S,4R)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]methyl]-3-nitrobenzamide
CID 98762367
4-(4,4-dimethylazepan-1-yl)-N-methyl-3-nitrobenzamide
CID 133323339
(2R)-1-[4-(cyclopropylcarbamoyl)-2-nitrophenyl]pyrrolidine-2-carboxylic acid
CID 120965117

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4S)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]-N-methyl-3-nitrobenzamide?
The IUPAC name of 4-[(2S,4S)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]-N-methyl-3-nitrobenzamide (CID 124799982) is 4-[(2S,4S)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]-N-methyl-3-nitrobenzamide.
What is the SMILES notation for 4-[(2S,4S)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]-N-methyl-3-nitrobenzamide?
The canonical SMILES for 4-[(2S,4S)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]-N-methyl-3-nitrobenzamide is CNC(=O)c1ccc(N2C[C@@H](O)C[C@H]2C2CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(2S,4S)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]-N-methyl-3-nitrobenzamide?
The InChIKey is GFOVAEYDNONLFQ-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-19-18(23)13-7-8-15(17(9-13)21(24)25)20-11-14(22)10-16(20)12-5-3-2-4-6-12/h7-9,12,14,16,22H,2-6,10-11H2,1H3,(H,19,23)/t14-,16-/m0/s1.
What are the key properties of 4-[(2S,4S)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]-N-methyl-3-nitrobenzamide?
4-[(2S,4S)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]-N-methyl-3-nitrobenzamide has a molecular weight of 347.42 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,4S)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 124799982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).