tert-butyl (3R,4S)-3-amino-4-(3,5-dimethylphenyl)piperidine-1-carboxylate

C18H28N2O2 — CID 95566717

IUPACtert-butyl (3R,4S)-3-amino-4-(3,5-dimethylphenyl)piperidine-1-carboxylate
SMILESCc1cc(C)cc([C@@H]2CCN(C(=O)OC(C)(C)C)C[C@@H]2N)c1
InChIInChI=1S/C18H28N2O2/c1-12-8-13(2)10-14(9-12)15-6-7-20(11-16(15)19)17(21)22-18(3,4)5/h8-10,15-16H,6-7,11,19H2,1-5H3/t15-,16-/m0/s1
InChIKeyGRDJSTQQMVNOOT-HOTGVXAUSA-N
MW304.43 g/mol
LogP3.36
Rot. Bonds1

About tert-butyl (3R,4S)-3-amino-4-(3,5-dimethylphenyl)piperidine-1-carboxylate

tert-butyl (3R,4S)-3-amino-4-(3,5-dimethylphenyl)piperidine-1-carboxylate (PubChem CID 95566717) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-amino-4-(3,5-dimethylphenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-amino-4-(3,5-dimethylphenyl)piperidine-1-carboxylate
PubChem CID95566717
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Nametert-butyl (3R,4S)-3-amino-4-(3,5-dimethylphenyl)piperidine-1-carboxylate
SMILESCc1cc(C)cc([C@@H]2CCN(C(=O)OC(C)(C)C)C[C@@H]2N)c1
InChIInChI=1S/C18H28N2O2/c1-12-8-13(2)10-14(9-12)15-6-7-20(11-16(15)19)17(21)22-18(3,4)5/h8-10,15-16H,6-7,11,19H2,1-5H3/t15-,16-/m0/s1
InChIKeyGRDJSTQQMVNOOT-HOTGVXAUSA-N
XLogP3.36
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3S,4S)-3-amino-4-(3,5-dimethylphenyl)piperidine-1-carboxylate
CID 95566719
tert-butyl (3R,4S)-3-amino-4-(3-methylphenyl)piperidine-1-carboxylate
CID 39872174
tert-butyl (3S,4S)-4-(3,5-dimethylphenyl)-3-hydroxypiperidine-1-carboxylate
CID 95566713
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 (3S,4R)-3-amino-4-(4-methoxyphenyl)piperidine-1-carboxylate
CID 39872159
tert-butyl (3R,4R)-3-amino-4-(3,4-dimethoxyphenyl)piperidine-1-carboxylate
CID 95566662
tert-butyl 4-(3-bromo-5-methylphenyl)-3-methylpiperidine-1-carboxylate
CID 172993588
tert-butyl (3S,4S)-3-amino-4-(2-methylphenyl)piperidine-1-carboxylate
CID 39872168
tert-butyl (3S,4S)-3-amino-4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate
CID 129387404
tert-butyl (3S,4R)-3-amino-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 39872224
tert-butyl (3S,4R)-3-amino-4-(3-fluoro-4-methoxyphenyl)piperidine-1-carboxylate
CID 95566620

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-amino-4-(3,5-dimethylphenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-amino-4-(3,5-dimethylphenyl)piperidine-1-carboxylate (CID 95566717) is tert-butyl (3R,4S)-3-amino-4-(3,5-dimethylphenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-amino-4-(3,5-dimethylphenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-amino-4-(3,5-dimethylphenyl)piperidine-1-carboxylate is Cc1cc(C)cc([C@@H]2CCN(C(=O)OC(C)(C)C)C[C@@H]2N)c1.
What is the InChIKey of tert-butyl (3R,4S)-3-amino-4-(3,5-dimethylphenyl)piperidine-1-carboxylate?
The InChIKey is GRDJSTQQMVNOOT-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-12-8-13(2)10-14(9-12)15-6-7-20(11-16(15)19)17(21)22-18(3,4)5/h8-10,15-16H,6-7,11,19H2,1-5H3/t15-,16-/m0/s1.
What are the key properties of tert-butyl (3R,4S)-3-amino-4-(3,5-dimethylphenyl)piperidine-1-carboxylate?
tert-butyl (3R,4S)-3-amino-4-(3,5-dimethylphenyl)piperidine-1-carboxylate has a molecular weight of 304.43 g/mol, XLogP of 3.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-amino-4-(3,5-dimethylphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 95566717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).