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

C17H26N2O3 — CID 39872159

IUPACtert-butyl (3S,4R)-3-amino-4-(4-methoxyphenyl)piperidine-1-carboxylate
SMILESCOc1ccc([C@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2N)cc1
InChIInChI=1S/C17H26N2O3/c1-17(2,3)22-16(20)19-10-9-14(15(18)11-19)12-5-7-13(21-4)8-6-12/h5-8,14-15H,9-11,18H2,1-4H3/t14-,15-/m1/s1
InChIKeyGVRAUYZWZUTUAO-HUUCEWRRSA-N
MW306.41 g/mol
LogP2.75
Rot. Bonds2

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

tert-butyl (3S,4R)-3-amino-4-(4-methoxyphenyl)piperidine-1-carboxylate (PubChem CID 39872159) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-amino-4-(4-methoxyphenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-amino-4-(4-methoxyphenyl)piperidine-1-carboxylate
PubChem CID39872159
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Nametert-butyl (3S,4R)-3-amino-4-(4-methoxyphenyl)piperidine-1-carboxylate
SMILESCOc1ccc([C@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2N)cc1
InChIInChI=1S/C17H26N2O3/c1-17(2,3)22-16(20)19-10-9-14(15(18)11-19)12-5-7-13(21-4)8-6-12/h5-8,14-15H,9-11,18H2,1-4H3/t14-,15-/m1/s1
InChIKeyGVRAUYZWZUTUAO-HUUCEWRRSA-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 (4R)-3-(methoxymethyl)-4-(4-methoxyphenyl)piperidine-1-carboxylate
CID 145270473
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 (3R,4R)-3-amino-4-(3,4-dimethoxyphenyl)piperidine-1-carboxylate
CID 95566662
tert-butyl (3S,4R)-3-amino-4-(3-fluoro-4-methoxyphenyl)piperidine-1-carboxylate
CID 95566620
tert-butyl (4R,5S)-4-(hydroxymethyl)-5-(4-methoxyphenyl)azepane-1-carboxylate
CID 153406776
tert-butyl 4-formyl-5-(4-methoxyphenyl)azepane-1-carboxylate
CID 175460460
tert-butyl (3S,4S)-3-amino-4-(3,5-dimethylphenyl)piperidine-1-carboxylate
CID 95566719
tert-butyl (3R,4S)-3-amino-4-(3,5-dimethylphenyl)piperidine-1-carboxylate
CID 95566717
tert-butyl (3R,4S)-3-amino-4-(3-methylphenyl)piperidine-1-carboxylate
CID 39872174
tert-butyl (3S,4S)-3-amino-4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate
CID 129387404
tert-butyl (3S,4S)-4-amino-3-(3-methoxyphenyl)piperidine-1-carboxylate
CID 99943446

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-amino-4-(4-methoxyphenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-amino-4-(4-methoxyphenyl)piperidine-1-carboxylate (CID 39872159) is tert-butyl (3S,4R)-3-amino-4-(4-methoxyphenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-amino-4-(4-methoxyphenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-amino-4-(4-methoxyphenyl)piperidine-1-carboxylate is COc1ccc([C@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2N)cc1.
What is the InChIKey of tert-butyl (3S,4R)-3-amino-4-(4-methoxyphenyl)piperidine-1-carboxylate?
The InChIKey is GVRAUYZWZUTUAO-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-17(2,3)22-16(20)19-10-9-14(15(18)11-19)12-5-7-13(21-4)8-6-12/h5-8,14-15H,9-11,18H2,1-4H3/t14-,15-/m1/s1.
What are the key properties of tert-butyl (3S,4R)-3-amino-4-(4-methoxyphenyl)piperidine-1-carboxylate?
tert-butyl (3S,4R)-3-amino-4-(4-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,4R)-3-amino-4-(4-methoxyphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 39872159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).