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

C18H28N2O4 — CID 95566662

IUPACtert-butyl (3R,4R)-3-amino-4-(3,4-dimethoxyphenyl)piperidine-1-carboxylate
SMILESCOc1ccc([C@H]2CCN(C(=O)OC(C)(C)C)C[C@@H]2N)cc1OC
InChIInChI=1S/C18H28N2O4/c1-18(2,3)24-17(21)20-9-8-13(14(19)11-20)12-6-7-15(22-4)16(10-12)23-5/h6-7,10,13-14H,8-9,11,19H2,1-5H3/t13-,14+/m1/s1
InChIKeyYUPJDMZGLOSGTN-KGLIPLIRSA-N
MW336.43 g/mol
LogP2.76
Rot. Bonds3

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

tert-butyl (3R,4R)-3-amino-4-(3,4-dimethoxyphenyl)piperidine-1-carboxylate (PubChem CID 95566662) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-amino-4-(3,4-dimethoxyphenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-amino-4-(3,4-dimethoxyphenyl)piperidine-1-carboxylate
PubChem CID95566662
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Nametert-butyl (3R,4R)-3-amino-4-(3,4-dimethoxyphenyl)piperidine-1-carboxylate
SMILESCOc1ccc([C@H]2CCN(C(=O)OC(C)(C)C)C[C@@H]2N)cc1OC
InChIInChI=1S/C18H28N2O4/c1-18(2,3)24-17(21)20-9-8-13(14(19)11-20)12-6-7-15(22-4)16(10-12)23-5/h6-7,10,13-14H,8-9,11,19H2,1-5H3/t13-,14+/m1/s1
InChIKeyYUPJDMZGLOSGTN-KGLIPLIRSA-N
XLogP2.76
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3S,4R)-3-amino-4-(3-fluoro-4-methoxyphenyl)piperidine-1-carboxylate
CID 95566620
tert-butyl (3S,4R)-3-amino-4-(4-methoxyphenyl)piperidine-1-carboxylate
CID 39872159
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,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)-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-fluoro-4-methoxyphenyl)pyrrolidine-1-carboxylate
CID 170905133
tert-butyl (3S,4R)-3-amino-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 39872224
tert-butyl 3-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1-carboxylate
CID 11726110
tert-butyl 3-fluoro-4-(3-methoxy-4-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 118294750

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-amino-4-(3,4-dimethoxyphenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-amino-4-(3,4-dimethoxyphenyl)piperidine-1-carboxylate (CID 95566662) is tert-butyl (3R,4R)-3-amino-4-(3,4-dimethoxyphenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-amino-4-(3,4-dimethoxyphenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-amino-4-(3,4-dimethoxyphenyl)piperidine-1-carboxylate is COc1ccc([C@H]2CCN(C(=O)OC(C)(C)C)C[C@@H]2N)cc1OC.
What is the InChIKey of tert-butyl (3R,4R)-3-amino-4-(3,4-dimethoxyphenyl)piperidine-1-carboxylate?
The InChIKey is YUPJDMZGLOSGTN-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-18(2,3)24-17(21)20-9-8-13(14(19)11-20)12-6-7-15(22-4)16(10-12)23-5/h6-7,10,13-14H,8-9,11,19H2,1-5H3/t13-,14+/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3-amino-4-(3,4-dimethoxyphenyl)piperidine-1-carboxylate?
tert-butyl (3R,4R)-3-amino-4-(3,4-dimethoxyphenyl)piperidine-1-carboxylate has a molecular weight of 336.43 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-amino-4-(3,4-dimethoxyphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 95566662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).