N-[(2-nitrophenyl)methyl]-4-[(2S)-oxolan-2-yl]piperidine-1-carboxamide

C17H23N3O4 — CID 124619332

IUPACN-[(2-nitrophenyl)methyl]-4-[(2S)-oxolan-2-yl]piperidine-1-carboxamide
SMILESO=C(NCc1ccccc1[N+](=O)[O-])N1CCC([C@@H]2CCCO2)CC1
InChIInChI=1S/C17H23N3O4/c21-17(18-12-14-4-1-2-5-15(14)20(22)23)19-9-7-13(8-10-19)16-6-3-11-24-16/h1-2,4-5,13,16H,3,6-12H2,(H,18,21)/t16-/m0/s1
InChIKeyRHINOMGOCAZPBS-INIZCTEOSA-N
MW333.39 g/mol
LogP2.70
Rot. Bonds4

About N-[(2-nitrophenyl)methyl]-4-[(2S)-oxolan-2-yl]piperidine-1-carboxamide

N-[(2-nitrophenyl)methyl]-4-[(2S)-oxolan-2-yl]piperidine-1-carboxamide (PubChem CID 124619332) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is N-[(2-nitrophenyl)methyl]-4-[(2S)-oxolan-2-yl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(2-nitrophenyl)methyl]-4-[(2S)-oxolan-2-yl]piperidine-1-carboxamide
PubChem CID124619332
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC NameN-[(2-nitrophenyl)methyl]-4-[(2S)-oxolan-2-yl]piperidine-1-carboxamide
SMILESO=C(NCc1ccccc1[N+](=O)[O-])N1CCC([C@@H]2CCCO2)CC1
InChIInChI=1S/C17H23N3O4/c21-17(18-12-14-4-1-2-5-15(14)20(22)23)19-9-7-13(8-10-19)16-6-3-11-24-16/h1-2,4-5,13,16H,3,6-12H2,(H,18,21)/t16-/m0/s1
InChIKeyRHINOMGOCAZPBS-INIZCTEOSA-N
XLogP2.70
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-(2-nitrophenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 2874725
(2R)-2-ethyl-2-methyl-N-[(2-nitrophenyl)methyl]morpholine-4-carboxamide
CID 99857591
N-[(2-methoxynaphthalen-1-yl)methyl]-4-(oxan-2-yl)piperidine-1-carboxamide
CID 136552454
N-[(2-nitrophenyl)methyl]-3-(oxolan-2-yl)propan-1-amine
CID 65163634
(2-nitrophenyl)methylcarbamic acid
CID 18621803
2-[(2-nitrophenyl)methylamino]-N-(oxan-4-yl)acetamide
CID 63099902
N'-methyl-N-[(2-nitrophenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109441612
N-[2-(1H-indol-2-yl)ethyl]-4-[(2R)-oxolan-2-yl]piperidine-1-carboxamide
CID 99789227
N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]-4-(oxolan-2-yl)piperidine-1-carboxamide
CID 146129531
2-nitro-6-[(oxolan-2-ylmethylamino)methyl]benzoic acid
CID 103234743
N-[(2-nitrophenyl)methyl]pyrrolidine-3-carboxamide
CID 63006596
ethyl 1-[N'-methyl-N-[(2-nitrophenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155398

Frequently Asked Questions

What is the IUPAC name of N-[(2-nitrophenyl)methyl]-4-[(2S)-oxolan-2-yl]piperidine-1-carboxamide?
The IUPAC name of N-[(2-nitrophenyl)methyl]-4-[(2S)-oxolan-2-yl]piperidine-1-carboxamide (CID 124619332) is N-[(2-nitrophenyl)methyl]-4-[(2S)-oxolan-2-yl]piperidine-1-carboxamide.
What is the SMILES notation for N-[(2-nitrophenyl)methyl]-4-[(2S)-oxolan-2-yl]piperidine-1-carboxamide?
The canonical SMILES for N-[(2-nitrophenyl)methyl]-4-[(2S)-oxolan-2-yl]piperidine-1-carboxamide is O=C(NCc1ccccc1[N+](=O)[O-])N1CCC([C@@H]2CCCO2)CC1.
What is the InChIKey of N-[(2-nitrophenyl)methyl]-4-[(2S)-oxolan-2-yl]piperidine-1-carboxamide?
The InChIKey is RHINOMGOCAZPBS-INIZCTEOSA-N. The full InChI is InChI=1S/C17H23N3O4/c21-17(18-12-14-4-1-2-5-15(14)20(22)23)19-9-7-13(8-10-19)16-6-3-11-24-16/h1-2,4-5,13,16H,3,6-12H2,(H,18,21)/t16-/m0/s1.
What are the key properties of N-[(2-nitrophenyl)methyl]-4-[(2S)-oxolan-2-yl]piperidine-1-carboxamide?
N-[(2-nitrophenyl)methyl]-4-[(2S)-oxolan-2-yl]piperidine-1-carboxamide has a molecular weight of 333.39 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-nitrophenyl)methyl]-4-[(2S)-oxolan-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 124619332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).