(3R)-N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide

C19H21N3O5S — CID 30784230

IUPAC(3R)-N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
SMILESO=C(NC[C@H](O)c1ccc([N+](=O)[O-])cc1)[C@@H]1CCCN(C(=O)c2cccs2)C1
InChIInChI=1S/C19H21N3O5S/c23-16(13-5-7-15(8-6-13)22(26)27)11-20-18(24)14-3-1-9-21(12-14)19(25)17-4-2-10-28-17/h2,4-8,10,14,16,23H,1,3,9,11-12H2,(H,20,24)/t14-,16+/m1/s1
InChIKeyVLVIIHPCWGDAIB-ZBFHGGJFSA-N
MW403.46 g/mol
LogP2.36
Rot. Bonds6

About (3R)-N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide

(3R)-N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide (PubChem CID 30784230) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is (3R)-N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
PubChem CID30784230
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC Name(3R)-N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
SMILESO=C(NC[C@H](O)c1ccc([N+](=O)[O-])cc1)[C@@H]1CCCN(C(=O)c2cccs2)C1
InChIInChI=1S/C19H21N3O5S/c23-16(13-5-7-15(8-6-13)22(26)27)11-20-18(24)14-3-1-9-21(12-14)19(25)17-4-2-10-28-17/h2,4-8,10,14,16,23H,1,3,9,11-12H2,(H,20,24)/t14-,16+/m1/s1
InChIKeyVLVIIHPCWGDAIB-ZBFHGGJFSA-N
XLogP2.36
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(3R)-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 30784232
N-(2-phenyl-2-pyrrolidin-1-ylethyl)-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 43053338
N-(4-propan-2-ylphenyl)-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 42946825
N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]cyclopropanecarboxamide
CID 94052165
(3S)-N-propyl-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 39977852
N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 55654108
(3S)-N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 51933493
N-(4-fluoro-3-nitrophenyl)-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 134034204
N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 43053321
N-butyl-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 43053418
(3S)-N-[2-[di(propan-2-yl)amino]ethyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 30783507
N-(4-bromophenyl)-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 42946615

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide?
The IUPAC name of (3R)-N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide (CID 30784230) is (3R)-N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide is O=C(NC[C@H](O)c1ccc([N+](=O)[O-])cc1)[C@@H]1CCCN(C(=O)c2cccs2)C1.
What is the InChIKey of (3R)-N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide?
The InChIKey is VLVIIHPCWGDAIB-ZBFHGGJFSA-N. The full InChI is InChI=1S/C19H21N3O5S/c23-16(13-5-7-15(8-6-13)22(26)27)11-20-18(24)14-3-1-9-21(12-14)19(25)17-4-2-10-28-17/h2,4-8,10,14,16,23H,1,3,9,11-12H2,(H,20,24)/t14-,16+/m1/s1.
What are the key properties of (3R)-N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide?
(3R)-N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide has a molecular weight of 403.46 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide is sourced from PubChem (CID 30784230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).