4-[(1S,2R)-2-hydroxycyclopentyl]-N-(4-methyl-3-nitrophenyl)piperazine-1-carboxamide

C17H24N4O4 — CID 95151678

IUPAC4-[(1S,2R)-2-hydroxycyclopentyl]-N-(4-methyl-3-nitrophenyl)piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN([C@H]3CCC[C@H]3O)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H24N4O4/c1-12-5-6-13(11-15(12)21(24)25)18-17(23)20-9-7-19(8-10-20)14-3-2-4-16(14)22/h5-6,11,14,16,22H,2-4,7-10H2,1H3,(H,18,23)/t14-,16+/m0/s1
InChIKeyFYEBLAPINSHPGL-GOEBONIOSA-N
MW348.40 g/mol
LogP1.97
Rot. Bonds3

About 4-[(1S,2R)-2-hydroxycyclopentyl]-N-(4-methyl-3-nitrophenyl)piperazine-1-carboxamide

4-[(1S,2R)-2-hydroxycyclopentyl]-N-(4-methyl-3-nitrophenyl)piperazine-1-carboxamide (PubChem CID 95151678) has the molecular formula C17H24N4O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is 4-[(1S,2R)-2-hydroxycyclopentyl]-N-(4-methyl-3-nitrophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(1S,2R)-2-hydroxycyclopentyl]-N-(4-methyl-3-nitrophenyl)piperazine-1-carboxamide
PubChem CID95151678
Molecular FormulaC17H24N4O4
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC Name4-[(1S,2R)-2-hydroxycyclopentyl]-N-(4-methyl-3-nitrophenyl)piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN([C@H]3CCC[C@H]3O)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H24N4O4/c1-12-5-6-13(11-15(12)21(24)25)18-17(23)20-9-7-19(8-10-20)14-3-2-4-16(14)22/h5-6,11,14,16,22H,2-4,7-10H2,1H3,(H,18,23)/t14-,16+/m0/s1
InChIKeyFYEBLAPINSHPGL-GOEBONIOSA-N
XLogP1.97
TPSA98.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.97
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

N-(4-chloro-2-methylphenyl)-4-[(1S,2S)-2-hydroxycyclopentyl]piperazine-1-carboxamide
CID 95299451
5-methyl-1-[(4-methyl-3-nitrophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 122101780
4-[(1S,2S)-2-hydroxycyclohexyl]-N-(2-methyl-1-benzofuran-5-yl)piperazine-1-carboxamide
CID 72923232
1-(2-hydroxycyclohexyl)-3-(4-methyl-3-nitrophenyl)urea
CID 110923455
(2S,4R)-4-methyl-1-[(4-methyl-3-nitrophenyl)carbamoyl]piperidine-2-carboxylic acid
CID 100618454
4-[(1S,2S)-2-hydroxycyclohexyl]-N-(3-phenylphenyl)piperazine-1-carboxamide
CID 72878185
4-(4-methyl-3-nitroanilino)piperidine-1-carboxamide
CID 43785542
4-[(1R)-1-hydroxyethyl]-N-(3-methyl-4-nitrophenyl)piperidine-1-carboxamide
CID 99777913
N-(3-chloro-4-methylphenyl)-4-cyclopentylpiperazine-1-carboxamide
CID 17185093
N-(4-methyl-3-nitrophenyl)-2-(2-methylpiperidin-1-yl)acetamide
CID 46801133
N-(1,3-benzothiazol-5-yl)-4-[(1R,2R)-2-hydroxycyclohexyl]piperazine-1-carboxamide
CID 133115452
1-benzyl-N-(4-methyl-3-nitrophenyl)pyrrolidine-2-carboxamide
CID 60586090

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R)-2-hydroxycyclopentyl]-N-(4-methyl-3-nitrophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[(1S,2R)-2-hydroxycyclopentyl]-N-(4-methyl-3-nitrophenyl)piperazine-1-carboxamide (CID 95151678) is 4-[(1S,2R)-2-hydroxycyclopentyl]-N-(4-methyl-3-nitrophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[(1S,2R)-2-hydroxycyclopentyl]-N-(4-methyl-3-nitrophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[(1S,2R)-2-hydroxycyclopentyl]-N-(4-methyl-3-nitrophenyl)piperazine-1-carboxamide is Cc1ccc(NC(=O)N2CCN([C@H]3CCC[C@H]3O)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(1S,2R)-2-hydroxycyclopentyl]-N-(4-methyl-3-nitrophenyl)piperazine-1-carboxamide?
The InChIKey is FYEBLAPINSHPGL-GOEBONIOSA-N. The full InChI is InChI=1S/C17H24N4O4/c1-12-5-6-13(11-15(12)21(24)25)18-17(23)20-9-7-19(8-10-20)14-3-2-4-16(14)22/h5-6,11,14,16,22H,2-4,7-10H2,1H3,(H,18,23)/t14-,16+/m0/s1.
What are the key properties of 4-[(1S,2R)-2-hydroxycyclopentyl]-N-(4-methyl-3-nitrophenyl)piperazine-1-carboxamide?
4-[(1S,2R)-2-hydroxycyclopentyl]-N-(4-methyl-3-nitrophenyl)piperazine-1-carboxamide has a molecular weight of 348.40 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R)-2-hydroxycyclopentyl]-N-(4-methyl-3-nitrophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 95151678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).