tert-butyl (3S,4S)-3-amino-4-(2-methylphenyl)piperidine-1-carboxylate

C17H26N2O2 — CID 39872168

IUPACtert-butyl (3S,4S)-3-amino-4-(2-methylphenyl)piperidine-1-carboxylate
SMILESCc1ccccc1[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1N
InChIInChI=1S/C17H26N2O2/c1-12-7-5-6-8-13(12)14-9-10-19(11-15(14)18)16(20)21-17(2,3)4/h5-8,14-15H,9-11,18H2,1-4H3/t14-,15+/m0/s1
InChIKeyCHUZLHPFTUXJPV-LSDHHAIUSA-N
MW290.41 g/mol
LogP3.05
Rot. Bonds1

About tert-butyl (3S,4S)-3-amino-4-(2-methylphenyl)piperidine-1-carboxylate

tert-butyl (3S,4S)-3-amino-4-(2-methylphenyl)piperidine-1-carboxylate (PubChem CID 39872168) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-amino-4-(2-methylphenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-amino-4-(2-methylphenyl)piperidine-1-carboxylate
PubChem CID39872168
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Nametert-butyl (3S,4S)-3-amino-4-(2-methylphenyl)piperidine-1-carboxylate
SMILESCc1ccccc1[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1N
InChIInChI=1S/C17H26N2O2/c1-12-7-5-6-8-13(12)14-9-10-19(11-15(14)18)16(20)21-17(2,3)4/h5-8,14-15H,9-11,18H2,1-4H3/t14-,15+/m0/s1
InChIKeyCHUZLHPFTUXJPV-LSDHHAIUSA-N
XLogP3.05
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3S,4S)-3-amino-4-(2-methylphenyl)piperidine-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 (3S,4R)-3-hydroxy-4-(2-methylphenyl)piperidine-1-carboxylate
CID 95566698
tert-butyl (3S,4R)-3-amino-4-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 39872209
(3R,4R)-4-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 58248370
(4R)-4-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 71164310
tert-butyl (3R,4S)-3-amino-4-(3-methylphenyl)piperidine-1-carboxylate
CID 39872174
tert-butyl (3R,4S)-3-amino-4-(3,5-dimethylphenyl)piperidine-1-carboxylate
CID 95566717
tert-butyl (3S,4S)-3-amino-4-(3,5-dimethylphenyl)piperidine-1-carboxylate
CID 95566719
tert-butyl (3R,4R)-3-amino-4-pyridin-4-ylpiperidine-1-carboxylate
CID 97357623
tert-butyl (3S,4R)-3-amino-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 39872120
tert-butyl (3R,4S)-4-(2,6-dimethylphenyl)-3-hydroxypiperidine-1-carboxylate
CID 95566624
tert-butyl (3S,4R)-3-amino-4-(4-methoxyphenyl)piperidine-1-carboxylate
CID 39872159
tert-butyl (3R,4R)-4-amino-3-(2-methyl-3-pyridinyl)piperidine-1-carboxylate
CID 146402292

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-amino-4-(2-methylphenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-amino-4-(2-methylphenyl)piperidine-1-carboxylate (CID 39872168) is tert-butyl (3S,4S)-3-amino-4-(2-methylphenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-amino-4-(2-methylphenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-amino-4-(2-methylphenyl)piperidine-1-carboxylate is Cc1ccccc1[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1N.
What is the InChIKey of tert-butyl (3S,4S)-3-amino-4-(2-methylphenyl)piperidine-1-carboxylate?
The InChIKey is CHUZLHPFTUXJPV-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-12-7-5-6-8-13(12)14-9-10-19(11-15(14)18)16(20)21-17(2,3)4/h5-8,14-15H,9-11,18H2,1-4H3/t14-,15+/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-amino-4-(2-methylphenyl)piperidine-1-carboxylate?
tert-butyl (3S,4S)-3-amino-4-(2-methylphenyl)piperidine-1-carboxylate has a molecular weight of 290.41 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-amino-4-(2-methylphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 39872168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).