(4-nitrophenyl)methyl (2R,5S)-5-benzamidopiperidine-2-carboxylate

C20H21N3O5 — CID 66871344

IUPAC(4-nitrophenyl)methyl (2R,5S)-5-benzamidopiperidine-2-carboxylate
SMILESO=C(N[C@H]1CC[C@H](C(=O)OCc2ccc([N+](=O)[O-])cc2)NC1)c1ccccc1
InChIInChI=1S/C20H21N3O5/c24-19(15-4-2-1-3-5-15)22-16-8-11-18(21-12-16)20(25)28-13-14-6-9-17(10-7-14)23(26)27/h1-7,9-10,16,18,21H,8,11-13H2,(H,22,24)/t16-,18+/m0/s1
InChIKeyPQVVYNMFFRRJCL-FUHWJXTLSA-N
MW383.40 g/mol
LogP2.19
Rot. Bonds6

About (4-nitrophenyl)methyl (2R,5S)-5-benzamidopiperidine-2-carboxylate

(4-nitrophenyl)methyl (2R,5S)-5-benzamidopiperidine-2-carboxylate (PubChem CID 66871344) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2R,5S)-5-benzamidopiperidine-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2R,5S)-5-benzamidopiperidine-2-carboxylate
PubChem CID66871344
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name(4-nitrophenyl)methyl (2R,5S)-5-benzamidopiperidine-2-carboxylate
SMILESO=C(N[C@H]1CC[C@H](C(=O)OCc2ccc([N+](=O)[O-])cc2)NC1)c1ccccc1
InChIInChI=1S/C20H21N3O5/c24-19(15-4-2-1-3-5-15)22-16-8-11-18(21-12-16)20(25)28-13-14-6-9-17(10-7-14)23(26)27/h1-7,9-10,16,18,21H,8,11-13H2,(H,22,24)/t16-,18+/m0/s1
InChIKeyPQVVYNMFFRRJCL-FUHWJXTLSA-N
XLogP2.19
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.19
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'}

Analyze (4-nitrophenyl)methyl (2R,5S)-5-benzamidopiperidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-nitrophenyl)methyl (2R,5R)-5-hydroxypiperidine-2-carboxylate;2,2,2-trifluoroacetic acid
CID 66870406
5-benzamidopiperidine-2-carboxylic acid
CID 66965508
benzyl (2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxylate
CID 70673934
(4-nitrophenyl)methyl N-cyclopentylcarbamate
CID 142246098
N-cyclododecyl-4-nitrobenzamide
CID 19168070
N-[dideuterio-(4-nitrophenyl)methoxy]benzamide
CID 10061879
ethyl (2S)-5-(phenylmethoxyamino)piperidine-2-carboxylate
CID 134692711
(4-nitrophenyl)methyl 2-benzoylbenzoate
CID 4601461
4-nitro-N-(6-oxopiperidin-3-yl)benzamide
CID 60617057
4-[(4-nitrophenyl)methoxycarbonyl]piperidine-1-carboxylic acid
CID 56995490
(4-nitrophenyl)methyl 3-(oxan-2-yl)-3-oxopropanoate
CID 21253099
N-cyclopropyl-2-(4-nitrophenyl)acetamide
CID 4249885

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2R,5S)-5-benzamidopiperidine-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2R,5S)-5-benzamidopiperidine-2-carboxylate (CID 66871344) is (4-nitrophenyl)methyl (2R,5S)-5-benzamidopiperidine-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2R,5S)-5-benzamidopiperidine-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2R,5S)-5-benzamidopiperidine-2-carboxylate is O=C(N[C@H]1CC[C@H](C(=O)OCc2ccc([N+](=O)[O-])cc2)NC1)c1ccccc1.
What is the InChIKey of (4-nitrophenyl)methyl (2R,5S)-5-benzamidopiperidine-2-carboxylate?
The InChIKey is PQVVYNMFFRRJCL-FUHWJXTLSA-N. The full InChI is InChI=1S/C20H21N3O5/c24-19(15-4-2-1-3-5-15)22-16-8-11-18(21-12-16)20(25)28-13-14-6-9-17(10-7-14)23(26)27/h1-7,9-10,16,18,21H,8,11-13H2,(H,22,24)/t16-,18+/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (2R,5S)-5-benzamidopiperidine-2-carboxylate?
(4-nitrophenyl)methyl (2R,5S)-5-benzamidopiperidine-2-carboxylate has a molecular weight of 383.40 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2R,5S)-5-benzamidopiperidine-2-carboxylate is sourced from PubChem (CID 66871344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).