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

C17H26N2O3 — CID 99943446

IUPACtert-butyl (3S,4S)-4-amino-3-(3-methoxyphenyl)piperidine-1-carboxylate
SMILESCOc1cccc([C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2N)c1
InChIInChI=1S/C17H26N2O3/c1-17(2,3)22-16(20)19-9-8-15(18)14(11-19)12-6-5-7-13(10-12)21-4/h5-7,10,14-15H,8-9,11,18H2,1-4H3/t14-,15+/m1/s1
InChIKeyDCILICOKINMPJV-CABCVRRESA-N
MW306.41 g/mol
LogP2.75
Rot. Bonds2

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

tert-butyl (3S,4S)-4-amino-3-(3-methoxyphenyl)piperidine-1-carboxylate (PubChem CID 99943446) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is tert-butyl (3S,4S)-4-amino-3-(3-methoxyphenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-4-amino-3-(3-methoxyphenyl)piperidine-1-carboxylate
PubChem CID99943446
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Nametert-butyl (3S,4S)-4-amino-3-(3-methoxyphenyl)piperidine-1-carboxylate
SMILESCOc1cccc([C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2N)c1
InChIInChI=1S/C17H26N2O3/c1-17(2,3)22-16(20)19-9-8-15(18)14(11-19)12-6-5-7-13(10-12)21-4/h5-7,10,14-15H,8-9,11,18H2,1-4H3/t14-,15+/m1/s1
InChIKeyDCILICOKINMPJV-CABCVRRESA-N
XLogP2.75
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(3-methoxyphenyl)azetidine-1-carboxylate
CID 171716686
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CID 58356142
tert-butyl (3R,4S)-3-amino-4-(3-methylphenyl)piperidine-1-carboxylate
CID 39872174
tert-butyl (3S,4R)-3-amino-4-(4-methoxyphenyl)piperidine-1-carboxylate
CID 39872159
tert-butyl (4S)-4-(3-methoxyphenyl)-3-oxopiperidine-1-carboxylate
CID 95566665
3-[3-[3-(3-methoxyphenyl)-2-oxoimidazolidin-1-yl]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 176684642
tert-butyl (3S,4R)-3-amino-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 39872224
tert-butyl (3R,4R)-3-amino-4-[3-(difluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 86337986
tert-butyl (3R,4R)-3-amino-4-(3,4-dimethoxyphenyl)piperidine-1-carboxylate
CID 95566662
tert-butyl 4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate
CID 51325156
tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate
CID 101207420
1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-methyl-2-morpholin-4-ylpropan-1-one
CID 72919648

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-4-amino-3-(3-methoxyphenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-4-amino-3-(3-methoxyphenyl)piperidine-1-carboxylate (CID 99943446) is tert-butyl (3S,4S)-4-amino-3-(3-methoxyphenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-4-amino-3-(3-methoxyphenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-4-amino-3-(3-methoxyphenyl)piperidine-1-carboxylate is COc1cccc([C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2N)c1.
What is the InChIKey of tert-butyl (3S,4S)-4-amino-3-(3-methoxyphenyl)piperidine-1-carboxylate?
The InChIKey is DCILICOKINMPJV-CABCVRRESA-N. The full InChI is InChI=1S/C17H26N2O3/c1-17(2,3)22-16(20)19-9-8-15(18)14(11-19)12-6-5-7-13(10-12)21-4/h5-7,10,14-15H,8-9,11,18H2,1-4H3/t14-,15+/m1/s1.
What are the key properties of tert-butyl (3S,4S)-4-amino-3-(3-methoxyphenyl)piperidine-1-carboxylate?
tert-butyl (3S,4S)-4-amino-3-(3-methoxyphenyl)piperidine-1-carboxylate has a molecular weight of 306.41 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-4-amino-3-(3-methoxyphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 99943446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).