tert-butyl (3S)-3-chloro-3-methylpiperidine-1-carboxylate

C11H20ClNO2 — CID 97171665

IUPACtert-butyl (3S)-3-chloro-3-methylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@](C)(Cl)C1
InChIInChI=1S/C11H20ClNO2/c1-10(2,3)15-9(14)13-7-5-6-11(4,12)8-13/h5-8H2,1-4H3/t11-/m0/s1
InChIKeyCPCIPRVESPYVKO-NSHDSACASA-N
MW233.74 g/mol
LogP3.01
Rot. Bonds

About tert-butyl (3S)-3-chloro-3-methylpiperidine-1-carboxylate

tert-butyl (3S)-3-chloro-3-methylpiperidine-1-carboxylate (PubChem CID 97171665) has the molecular formula C11H20ClNO2 and a molecular weight of 233.74 g/mol. Its IUPAC name is tert-butyl (3S)-3-chloro-3-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-chloro-3-methylpiperidine-1-carboxylate
PubChem CID97171665
Molecular FormulaC11H20ClNO2
Molecular Weight233.74 g/mol
Exact Mass233.12
IUPAC Nametert-butyl (3S)-3-chloro-3-methylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@](C)(Cl)C1
InChIInChI=1S/C11H20ClNO2/c1-10(2,3)15-9(14)13-7-5-6-11(4,12)8-13/h5-8H2,1-4H3/t11-/m0/s1
InChIKeyCPCIPRVESPYVKO-NSHDSACASA-N
XLogP3.01
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.74
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S)-3-amino-3-methylpiperidine-1-carboxylate;ethane
CID 155737634
tert-butyl 3-ethenyl-3-methylpiperidine-1-carboxylate
CID 123836479
zinc tert-butyl 3-methanidyl-3-methylpyrrolidine-1-carboxylate
CID 162464292
1-O-tert-butyl 3-O-methyl (3S)-3-methylpiperidine-1,3-dicarboxylate
CID 86307189
tert-butyl (3R)-3-(methoxymethyl)-3-methylpiperidine-1-carboxylate
CID 129395641
tert-butyl 4,4-dimethylazepane-1-carboxylate
CID 65286456
tert-butyl 1-methyl-1,9-diazaspiro[4.5]decane-9-carboxylate
CID 90236843
tert-butyl 3,3-difluoroazepane-1-carboxylate
CID 67979523
(3S)-3-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 26601059
tert-butyl (3S)-3-hydroxy-3-(hydroxymethyl)piperidine-1-carboxylate
CID 97172659
tert-butyl (3R,4S)-3-amino-6-azaspiro[3.5]nonane-6-carboxylate
CID 97294860
3-(chloromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 121003905

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-chloro-3-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-chloro-3-methylpiperidine-1-carboxylate (CID 97171665) is tert-butyl (3S)-3-chloro-3-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-chloro-3-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-chloro-3-methylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@](C)(Cl)C1.
What is the InChIKey of tert-butyl (3S)-3-chloro-3-methylpiperidine-1-carboxylate?
The InChIKey is CPCIPRVESPYVKO-NSHDSACASA-N. The full InChI is InChI=1S/C11H20ClNO2/c1-10(2,3)15-9(14)13-7-5-6-11(4,12)8-13/h5-8H2,1-4H3/t11-/m0/s1.
What are the key properties of tert-butyl (3S)-3-chloro-3-methylpiperidine-1-carboxylate?
tert-butyl (3S)-3-chloro-3-methylpiperidine-1-carboxylate has a molecular weight of 233.74 g/mol, XLogP of 3.01, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-chloro-3-methylpiperidine-1-carboxylate is sourced from PubChem (CID 97171665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).