tert-butyl (2S)-2-methyl-2-[(1R)-3-oxocyclohexyl]piperidine-1-carboxylate

C17H29NO3 — CID 134905511

IUPACtert-butyl (2S)-2-methyl-2-[(1R)-3-oxocyclohexyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@@]1(C)[C@@H]1CCCC(=O)C1
InChIInChI=1S/C17H29NO3/c1-16(2,3)21-15(20)18-11-6-5-10-17(18,4)13-8-7-9-14(19)12-13/h13H,5-12H2,1-4H3/t13-,17+/m1/s1
InChIKeyAOPBPEGMLVDDEC-DYVFJYSZSA-N
MW295.42 g/mol
LogP3.93
Rot. Bonds1

About tert-butyl (2S)-2-methyl-2-[(1R)-3-oxocyclohexyl]piperidine-1-carboxylate

tert-butyl (2S)-2-methyl-2-[(1R)-3-oxocyclohexyl]piperidine-1-carboxylate (PubChem CID 134905511) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is tert-butyl (2S)-2-methyl-2-[(1R)-3-oxocyclohexyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-methyl-2-[(1R)-3-oxocyclohexyl]piperidine-1-carboxylate
PubChem CID134905511
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Nametert-butyl (2S)-2-methyl-2-[(1R)-3-oxocyclohexyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@@]1(C)[C@@H]1CCCC(=O)C1
InChIInChI=1S/C17H29NO3/c1-16(2,3)21-15(20)18-11-6-5-10-17(18,4)13-8-7-9-14(19)12-13/h13H,5-12H2,1-4H3/t13-,17+/m1/s1
InChIKeyAOPBPEGMLVDDEC-DYVFJYSZSA-N
XLogP3.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-methyl-2-[(1R)-3-oxocyclohexyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-methyl-2-[(1R)-3-oxocyclohexyl]piperidine-1-carboxylate (CID 134905511) is tert-butyl (2S)-2-methyl-2-[(1R)-3-oxocyclohexyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-methyl-2-[(1R)-3-oxocyclohexyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-methyl-2-[(1R)-3-oxocyclohexyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@@]1(C)[C@@H]1CCCC(=O)C1.
What is the InChIKey of tert-butyl (2S)-2-methyl-2-[(1R)-3-oxocyclohexyl]piperidine-1-carboxylate?
The InChIKey is AOPBPEGMLVDDEC-DYVFJYSZSA-N. The full InChI is InChI=1S/C17H29NO3/c1-16(2,3)21-15(20)18-11-6-5-10-17(18,4)13-8-7-9-14(19)12-13/h13H,5-12H2,1-4H3/t13-,17+/m1/s1.
What are the key properties of tert-butyl (2S)-2-methyl-2-[(1R)-3-oxocyclohexyl]piperidine-1-carboxylate?
tert-butyl (2S)-2-methyl-2-[(1R)-3-oxocyclohexyl]piperidine-1-carboxylate has a molecular weight of 295.42 g/mol, XLogP of 3.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-methyl-2-[(1R)-3-oxocyclohexyl]piperidine-1-carboxylate is sourced from PubChem (CID 134905511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).