1-[(2S)-2-hydroxy-2-(3-nitrophenyl)ethyl]piperidine-4-carboxamide

C14H19N3O4 — CID 34364427

IUPAC1-[(2S)-2-hydroxy-2-(3-nitrophenyl)ethyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C[C@@H](O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H19N3O4/c15-14(19)10-4-6-16(7-5-10)9-13(18)11-2-1-3-12(8-11)17(20)21/h1-3,8,10,13,18H,4-7,9H2,(H2,15,19)/t13-/m1/s1
InChIKeyQLKCZTUNPZZKJD-CYBMUJFWSA-N
MW293.32 g/mol
LogP0.83
Rot. Bonds5

About 1-[(2S)-2-hydroxy-2-(3-nitrophenyl)ethyl]piperidine-4-carboxamide

1-[(2S)-2-hydroxy-2-(3-nitrophenyl)ethyl]piperidine-4-carboxamide (PubChem CID 34364427) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 1-[(2S)-2-hydroxy-2-(3-nitrophenyl)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(2S)-2-hydroxy-2-(3-nitrophenyl)ethyl]piperidine-4-carboxamide
PubChem CID34364427
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name1-[(2S)-2-hydroxy-2-(3-nitrophenyl)ethyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C[C@@H](O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H19N3O4/c15-14(19)10-4-6-16(7-5-10)9-13(18)11-2-1-3-12(8-11)17(20)21/h1-3,8,10,13,18H,4-7,9H2,(H2,15,19)/t13-/m1/s1
InChIKeyQLKCZTUNPZZKJD-CYBMUJFWSA-N
XLogP0.83
TPSA109.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.83
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

1-[(2R)-2-hydroxy-2-phenylethyl]piperidine-4-carboxamide
CID 718707
2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-1-(3-nitrophenyl)ethanol
CID 84591052
1-[2-hydroxy-2-(3-nitrophenyl)ethyl]pyrrolidine-2-carboxylic acid
CID 82215983
(4R)-1,4-dihydroxy-4-(3-nitrophenyl)butan-2-one
CID 102374268
1-(3-nitrophenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanol
CID 75441823
(1S)-2-amino-1-(3-nitrophenyl)ethanol
CID 55264567
1-[3-(3-nitrophenyl)propanoyl]piperidine-4-carboxamide
CID 119159266
(1R)-3,3,3-trifluoro-1-(3-nitrophenyl)propan-1-ol
CID 125489284
5-[(3R)-1-[(2R)-2-hydroxy-2-(3-nitrophenyl)ethyl]piperidin-3-yl]-N,N-dimethyl-1H-pyrazole-4-carboxamide
CID 129324321
2-(4-benzhydrylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol
CID 10319822
1-[2-amino-2-(3-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 16786895
1-(3-fluorophenyl)-2-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanol
CID 71986752

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-hydroxy-2-(3-nitrophenyl)ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(2S)-2-hydroxy-2-(3-nitrophenyl)ethyl]piperidine-4-carboxamide (CID 34364427) is 1-[(2S)-2-hydroxy-2-(3-nitrophenyl)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(2S)-2-hydroxy-2-(3-nitrophenyl)ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(2S)-2-hydroxy-2-(3-nitrophenyl)ethyl]piperidine-4-carboxamide is NC(=O)C1CCN(C[C@@H](O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-[(2S)-2-hydroxy-2-(3-nitrophenyl)ethyl]piperidine-4-carboxamide?
The InChIKey is QLKCZTUNPZZKJD-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H19N3O4/c15-14(19)10-4-6-16(7-5-10)9-13(18)11-2-1-3-12(8-11)17(20)21/h1-3,8,10,13,18H,4-7,9H2,(H2,15,19)/t13-/m1/s1.
What are the key properties of 1-[(2S)-2-hydroxy-2-(3-nitrophenyl)ethyl]piperidine-4-carboxamide?
1-[(2S)-2-hydroxy-2-(3-nitrophenyl)ethyl]piperidine-4-carboxamide has a molecular weight of 293.32 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-hydroxy-2-(3-nitrophenyl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 34364427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).