tert-butyl (2R,4R)-4-(4-aminophenyl)-2-methylpiperidine-1-carboxylate

C17H26N2O2 — CID 97305072

IUPACtert-butyl (2R,4R)-4-(4-aminophenyl)-2-methylpiperidine-1-carboxylate
SMILESC[C@@H]1C[C@H](c2ccc(N)cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H26N2O2/c1-12-11-14(13-5-7-15(18)8-6-13)9-10-19(12)16(20)21-17(2,3)4/h5-8,12,14H,9-11,18H2,1-4H3/t12-,14-/m1/s1
InChIKeyLSCFWKDIVOBNKW-TZMCWYRMSA-N
MW290.41 g/mol
LogP3.77
Rot. Bonds1

About tert-butyl (2R,4R)-4-(4-aminophenyl)-2-methylpiperidine-1-carboxylate

tert-butyl (2R,4R)-4-(4-aminophenyl)-2-methylpiperidine-1-carboxylate (PubChem CID 97305072) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is tert-butyl (2R,4R)-4-(4-aminophenyl)-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-4-(4-aminophenyl)-2-methylpiperidine-1-carboxylate
PubChem CID97305072
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Nametert-butyl (2R,4R)-4-(4-aminophenyl)-2-methylpiperidine-1-carboxylate
SMILESC[C@@H]1C[C@H](c2ccc(N)cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H26N2O2/c1-12-11-14(13-5-7-15(18)8-6-13)9-10-19(12)16(20)21-17(2,3)4/h5-8,12,14H,9-11,18H2,1-4H3/t12-,14-/m1/s1
InChIKeyLSCFWKDIVOBNKW-TZMCWYRMSA-N
XLogP3.77
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 ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S,4S)-4-(4-hydroxyphenyl)-2-methylpiperidine-1-carboxylate
CID 101245812
tert-butyl 4-(4-methoxycarbonylphenyl)-2-methylpiperidine-1-carboxylate
CID 177300820
tert-butyl (2R,6R)-4-(4-aminophenyl)-2,6-dimethylpiperidine-1-carboxylate
CID 129384832
tert-butyl (2R,3S)-3-amino-2-(4-aminophenyl)pyrrolidine-1-carboxylate
CID 125453489
tert-butyl (2S)-4-tert-butyl-2-methylpiperidine-1-carboxylate
CID 102268017
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-2-carboxylic acid
CID 45073940
tert-butyl (2R)-4-(5-chloropyrimidin-2-yl)-2-methylpiperidine-1-carboxylate
CID 175958198
tert-butyl 4-(4-bromophenyl)-2-methoxypiperidine-1-carboxylate
CID 164585394
tert-butyl 4-(2-aminoanilino)-2-methylpiperidine-1-carboxylate
CID 118209044
tert-butyl (2R,4S)-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 18653318
tert-butyl (2S,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 95913489
tert-butyl (2S)-4-iodo-2-methylpiperidine-1-carboxylate
CID 175815373

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-4-(4-aminophenyl)-2-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-4-(4-aminophenyl)-2-methylpiperidine-1-carboxylate (CID 97305072) is tert-butyl (2R,4R)-4-(4-aminophenyl)-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-4-(4-aminophenyl)-2-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-4-(4-aminophenyl)-2-methylpiperidine-1-carboxylate is C[C@@H]1C[C@H](c2ccc(N)cc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,4R)-4-(4-aminophenyl)-2-methylpiperidine-1-carboxylate?
The InChIKey is LSCFWKDIVOBNKW-TZMCWYRMSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-12-11-14(13-5-7-15(18)8-6-13)9-10-19(12)16(20)21-17(2,3)4/h5-8,12,14H,9-11,18H2,1-4H3/t12-,14-/m1/s1.
What are the key properties of tert-butyl (2R,4R)-4-(4-aminophenyl)-2-methylpiperidine-1-carboxylate?
tert-butyl (2R,4R)-4-(4-aminophenyl)-2-methylpiperidine-1-carboxylate has a molecular weight of 290.41 g/mol, XLogP of 3.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-4-(4-aminophenyl)-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 97305072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).