tert-butyl (3R)-3-[(S)-hydroxy-(3-nitrophenyl)methyl]-4-oxopiperidine-1-carboxylate

C17H22N2O6 — CID 11975527

IUPACtert-butyl (3R)-3-[(S)-hydroxy-(3-nitrophenyl)methyl]-4-oxopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=O)[C@@H]([C@H](O)c2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C17H22N2O6/c1-17(2,3)25-16(22)18-8-7-14(20)13(10-18)15(21)11-5-4-6-12(9-11)19(23)24/h4-6,9,13,15,21H,7-8,10H2,1-3H3/t13-,15+/m0/s1
InChIKeyJTZHWNOPWMLWGM-DZGCQCFKSA-N
MW350.37 g/mol
LogP2.45
Rot. Bonds3

About tert-butyl (3R)-3-[(S)-hydroxy-(3-nitrophenyl)methyl]-4-oxopiperidine-1-carboxylate

tert-butyl (3R)-3-[(S)-hydroxy-(3-nitrophenyl)methyl]-4-oxopiperidine-1-carboxylate (PubChem CID 11975527) has the molecular formula C17H22N2O6 and a molecular weight of 350.37 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(S)-hydroxy-(3-nitrophenyl)methyl]-4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(S)-hydroxy-(3-nitrophenyl)methyl]-4-oxopiperidine-1-carboxylate
PubChem CID11975527
Molecular FormulaC17H22N2O6
Molecular Weight350.37 g/mol
Exact Mass350.15
IUPAC Nametert-butyl (3R)-3-[(S)-hydroxy-(3-nitrophenyl)methyl]-4-oxopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=O)[C@@H]([C@H](O)c2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C17H22N2O6/c1-17(2,3)25-16(22)18-8-7-14(20)13(10-18)15(21)11-5-4-6-12(9-11)19(23)24/h4-6,9,13,15,21H,7-8,10H2,1-3H3/t13-,15+/m0/s1
InChIKeyJTZHWNOPWMLWGM-DZGCQCFKSA-N
XLogP2.45
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.45
H-Bond Donors ≤ 51
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 tert-butyl (3R)-3-[(S)-hydroxy-(3-nitrophenyl)methyl]-4-oxopiperidine-1-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

tert-butyl (3R)-3-[(1R)-1-hydroxy-2-methylpropyl]-4-oxopiperidine-1-carboxylate
CID 11975533
tert-butyl 3-(4-nitropyrazol-1-yl)-4-oxopiperidine-1-carboxylate
CID 118288827
tert-butyl 4-oxo-3-pentan-3-ylpiperidine-1-carboxylate
CID 114451383
tert-butyl 4-sulfonylpiperidine-1-carboxylate;nitrobenzene
CID 87304540
tert-butyl (3R)-3-[(R)-(3-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 44555022
[[(5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidin-5-yl]-(3-nitrophenyl)methyl] sulfite
CID 175367092
tert-butyl 3,3-difluoro-4-(3-nitrophenyl)piperidine-1-carboxylate
CID 170624555
tert-butyl 6-formyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 122554437
tert-butyl 4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazine-1-carboxylate
CID 38469014
tert-butyl 4-[[4-(3-nitrophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 11632794
tert-butyl 2-[hydroxy-(3-nitrophenyl)methyl]prop-2-enoate
CID 101468909
tert-butyl (3S,4S)-3-hydroxy-4-[[(2S)-2-hydroxy-3-(3-nitrophenoxy)propyl]-methylamino]pyrrolidine-1-carboxylate
CID 124887686

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(S)-hydroxy-(3-nitrophenyl)methyl]-4-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(S)-hydroxy-(3-nitrophenyl)methyl]-4-oxopiperidine-1-carboxylate (CID 11975527) is tert-butyl (3R)-3-[(S)-hydroxy-(3-nitrophenyl)methyl]-4-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(S)-hydroxy-(3-nitrophenyl)methyl]-4-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(S)-hydroxy-(3-nitrophenyl)methyl]-4-oxopiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(=O)[C@@H]([C@H](O)c2cccc([N+](=O)[O-])c2)C1.
What is the InChIKey of tert-butyl (3R)-3-[(S)-hydroxy-(3-nitrophenyl)methyl]-4-oxopiperidine-1-carboxylate?
The InChIKey is JTZHWNOPWMLWGM-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H22N2O6/c1-17(2,3)25-16(22)18-8-7-14(20)13(10-18)15(21)11-5-4-6-12(9-11)19(23)24/h4-6,9,13,15,21H,7-8,10H2,1-3H3/t13-,15+/m0/s1.
What are the key properties of tert-butyl (3R)-3-[(S)-hydroxy-(3-nitrophenyl)methyl]-4-oxopiperidine-1-carboxylate?
tert-butyl (3R)-3-[(S)-hydroxy-(3-nitrophenyl)methyl]-4-oxopiperidine-1-carboxylate has a molecular weight of 350.37 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(S)-hydroxy-(3-nitrophenyl)methyl]-4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 11975527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).