tert-butyl (2S)-2-(2-chloroacetyl)piperidine-1-carboxylate

C12H20ClNO3 — CID 91971112

IUPACtert-butyl (2S)-2-(2-chloroacetyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1C(=O)CCl
InChIInChI=1S/C12H20ClNO3/c1-12(2,3)17-11(16)14-7-5-4-6-9(14)10(15)8-13/h9H,4-8H2,1-3H3/t9-/m0/s1
InChIKeyOLKZBAFBHRIJEV-VIFPVBQESA-N
MW261.75 g/mol
LogP2.58
Rot. Bonds2

About tert-butyl (2S)-2-(2-chloroacetyl)piperidine-1-carboxylate

tert-butyl (2S)-2-(2-chloroacetyl)piperidine-1-carboxylate (PubChem CID 91971112) has the molecular formula C12H20ClNO3 and a molecular weight of 261.75 g/mol. Its IUPAC name is tert-butyl (2S)-2-(2-chloroacetyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(2-chloroacetyl)piperidine-1-carboxylate
PubChem CID91971112
Molecular FormulaC12H20ClNO3
Molecular Weight261.75 g/mol
Exact Mass261.11
IUPAC Nametert-butyl (2S)-2-(2-chloroacetyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1C(=O)CCl
InChIInChI=1S/C12H20ClNO3/c1-12(2,3)17-11(16)14-7-5-4-6-9(14)10(15)8-13/h9H,4-8H2,1-3H3/t9-/m0/s1
InChIKeyOLKZBAFBHRIJEV-VIFPVBQESA-N
XLogP2.58
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.75
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-butanoylpiperidine-1-carboxylate
CID 165464367
tert-butyl 2-(3-oxobutanoyl)piperidine-1-carboxylate
CID 82667344
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 688617
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 10537428
methyl 2-(2-chloroacetyl)azepane-1-carboxylate
CID 104701440
1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-2-carboxylic acid
CID 3292084
tert-butyl (2S)-2-(3-methoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate
CID 72698658
tert-butyl 2-but-1-en-2-ylpiperidine-1-carboxylate
CID 102537800
tert-butyl 2-(3-methylbutanoyl)pyrrolidine-1-carboxylate
CID 82088746
4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-oxobutanoic acid
CID 14011210
tert-butyl 2-(tert-butylcarbamoyl)piperidine-1-carboxylate
CID 100994535
tert-butyl (2R)-2-(2-chloroethyl)piperidine-1-carboxylate
CID 129372327

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(2-chloroacetyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(2-chloroacetyl)piperidine-1-carboxylate (CID 91971112) is tert-butyl (2S)-2-(2-chloroacetyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(2-chloroacetyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(2-chloroacetyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@H]1C(=O)CCl.
What is the InChIKey of tert-butyl (2S)-2-(2-chloroacetyl)piperidine-1-carboxylate?
The InChIKey is OLKZBAFBHRIJEV-VIFPVBQESA-N. The full InChI is InChI=1S/C12H20ClNO3/c1-12(2,3)17-11(16)14-7-5-4-6-9(14)10(15)8-13/h9H,4-8H2,1-3H3/t9-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(2-chloroacetyl)piperidine-1-carboxylate?
tert-butyl (2S)-2-(2-chloroacetyl)piperidine-1-carboxylate has a molecular weight of 261.75 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(2-chloroacetyl)piperidine-1-carboxylate is sourced from PubChem (CID 91971112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).