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

C17H26N2O2 — CID 39872174

IUPACtert-butyl (3R,4S)-3-amino-4-(3-methylphenyl)piperidine-1-carboxylate
SMILESCc1cccc([C@@H]2CCN(C(=O)OC(C)(C)C)C[C@@H]2N)c1
InChIInChI=1S/C17H26N2O2/c1-12-6-5-7-13(10-12)14-8-9-19(11-15(14)18)16(20)21-17(2,3)4/h5-7,10,14-15H,8-9,11,18H2,1-4H3/t14-,15-/m0/s1
InChIKeyRUNXGQHSGMQABU-GJZGRUSLSA-N
MW290.41 g/mol
LogP3.05
Rot. Bonds1

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

tert-butyl (3R,4S)-3-amino-4-(3-methylphenyl)piperidine-1-carboxylate (PubChem CID 39872174) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-amino-4-(3-methylphenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-amino-4-(3-methylphenyl)piperidine-1-carboxylate
PubChem CID39872174
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Nametert-butyl (3R,4S)-3-amino-4-(3-methylphenyl)piperidine-1-carboxylate
SMILESCc1cccc([C@@H]2CCN(C(=O)OC(C)(C)C)C[C@@H]2N)c1
InChIInChI=1S/C17H26N2O2/c1-12-6-5-7-13(10-12)14-8-9-19(11-15(14)18)16(20)21-17(2,3)4/h5-7,10,14-15H,8-9,11,18H2,1-4H3/t14-,15-/m0/s1
InChIKeyRUNXGQHSGMQABU-GJZGRUSLSA-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

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Related Compounds

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 (3S,4R)-3-amino-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 39872224
tert-butyl (3R,4R)-3-methoxy-4-(3-methylphenyl)piperidine-1-carboxylate
CID 70239687
tert-butyl (3R,4R)-3-amino-4-(3,4-dimethoxyphenyl)piperidine-1-carboxylate
CID 95566662
tert-butyl (3S,4R)-3-amino-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 39872120
tert-butyl (3R,4R)-3-amino-4-pyridin-4-ylpiperidine-1-carboxylate
CID 97357623
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-(4-methoxyphenyl)piperidine-1-carboxylate
CID 39872159
tert-butyl (3S,4R)-3-amino-4-(3-fluoro-4-methoxyphenyl)piperidine-1-carboxylate
CID 95566620
tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate
CID 101207420

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-amino-4-(3-methylphenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-amino-4-(3-methylphenyl)piperidine-1-carboxylate (CID 39872174) is tert-butyl (3R,4S)-3-amino-4-(3-methylphenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-amino-4-(3-methylphenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-amino-4-(3-methylphenyl)piperidine-1-carboxylate is Cc1cccc([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-methylphenyl)piperidine-1-carboxylate?
The InChIKey is RUNXGQHSGMQABU-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-12-6-5-7-13(10-12)14-8-9-19(11-15(14)18)16(20)21-17(2,3)4/h5-7,10,14-15H,8-9,11,18H2,1-4H3/t14-,15-/m0/s1.
What are the key properties of tert-butyl (3R,4S)-3-amino-4-(3-methylphenyl)piperidine-1-carboxylate?
tert-butyl (3R,4S)-3-amino-4-(3-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 (3R,4S)-3-amino-4-(3-methylphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 39872174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).