tert-butyl (3R)-3-anilinopiperidine-1-carboxylate

C16H24N2O2 — CID 34179257

IUPACtert-butyl (3R)-3-anilinopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](Nc2ccccc2)C1
InChIInChI=1S/C16H24N2O2/c1-16(2,3)20-15(19)18-11-7-10-14(12-18)17-13-8-5-4-6-9-13/h4-6,8-9,14,17H,7,10-12H2,1-3H3/t14-/m1/s1
InChIKeyLJJKJXBLMQFLRM-CQSZACIVSA-N
MW276.38 g/mol
LogP3.50
Rot. Bonds2

About tert-butyl (3R)-3-anilinopiperidine-1-carboxylate

tert-butyl (3R)-3-anilinopiperidine-1-carboxylate (PubChem CID 34179257) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is tert-butyl (3R)-3-anilinopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-anilinopiperidine-1-carboxylate
PubChem CID34179257
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Nametert-butyl (3R)-3-anilinopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](Nc2ccccc2)C1
InChIInChI=1S/C16H24N2O2/c1-16(2,3)20-15(19)18-11-7-10-14(12-18)17-13-8-5-4-6-9-13/h4-6,8-9,14,17H,7,10-12H2,1-3H3/t14-/m1/s1
InChIKeyLJJKJXBLMQFLRM-CQSZACIVSA-N
XLogP3.50
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[3-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 51064077
tert-butyl (3S)-3-(2-bromoanilino)piperidine-1-carboxylate
CID 97056734
tert-butyl (3R)-3-benzamidopiperidine-1-carboxylate
CID 124562496
tert-butyl 3-(3,5-difluoroanilino)piperidine-1-carboxylate
CID 103625864
tert-butyl 3-(4-pyrazol-1-ylanilino)piperidine-1-carboxylate
CID 113227108
tert-butyl 3-(3,4-dichloroanilino)piperidine-1-carboxylate
CID 103648711
tert-butyl (3R)-3-(1-phenylethylamino)piperidine-1-carboxylate
CID 174899378
tert-butyl (3R)-3-(3-fluorosulfonyloxyanilino)piperidine-1-carboxylate
CID 166132844
tert-butyl 3-(4-bromo-3,5-dimethylanilino)piperidine-1-carboxylate
CID 107572267
tert-butyl (3R)-3-(phenylmethoxyamino)piperidine-1-carboxylate
CID 126709456
tert-butyl (3S)-3-(4-fluoroanilino)pyrrolidine-1-carboxylate
CID 97056055
4-fluoro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]benzoic acid
CID 113227118

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-anilinopiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-anilinopiperidine-1-carboxylate (CID 34179257) is tert-butyl (3R)-3-anilinopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-anilinopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-anilinopiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](Nc2ccccc2)C1.
What is the InChIKey of tert-butyl (3R)-3-anilinopiperidine-1-carboxylate?
The InChIKey is LJJKJXBLMQFLRM-CQSZACIVSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-16(2,3)20-15(19)18-11-7-10-14(12-18)17-13-8-5-4-6-9-13/h4-6,8-9,14,17H,7,10-12H2,1-3H3/t14-/m1/s1.
What are the key properties of tert-butyl (3R)-3-anilinopiperidine-1-carboxylate?
tert-butyl (3R)-3-anilinopiperidine-1-carboxylate has a molecular weight of 276.38 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-anilinopiperidine-1-carboxylate is sourced from PubChem (CID 34179257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).