tert-butyl 1-(2-chloroacetyl)piperidine-4-carboxylate

C12H20ClNO3 — CID 90085069

IUPACtert-butyl 1-(2-chloroacetyl)piperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CCN(C(=O)CCl)CC1
InChIInChI=1S/C12H20ClNO3/c1-12(2,3)17-11(16)9-4-6-14(7-5-9)10(15)8-13/h9H,4-8H2,1-3H3
InChIKeyIWNPJJDSWDDFKH-UHFFFAOYSA-N
MW261.75 g/mol
LogP1.81
Rot. Bonds2

About tert-butyl 1-(2-chloroacetyl)piperidine-4-carboxylate

tert-butyl 1-(2-chloroacetyl)piperidine-4-carboxylate (PubChem CID 90085069) has the molecular formula C12H20ClNO3 and a molecular weight of 261.75 g/mol. Its IUPAC name is tert-butyl 1-(2-chloroacetyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(2-chloroacetyl)piperidine-4-carboxylate
PubChem CID90085069
Molecular FormulaC12H20ClNO3
Molecular Weight261.75 g/mol
Exact Mass261.11
IUPAC Nametert-butyl 1-(2-chloroacetyl)piperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CCN(C(=O)CCl)CC1
InChIInChI=1S/C12H20ClNO3/c1-12(2,3)17-11(16)9-4-6-14(7-5-9)10(15)8-13/h9H,4-8H2,1-3H3
InChIKeyIWNPJJDSWDDFKH-UHFFFAOYSA-N
XLogP1.81
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 ≤ 51.81
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 N-[1-(2-chloroacetyl)piperidin-4-yl]-N-ethylcarbamate
CID 66566153
tert-butyl cyclopropanecarboxylate
CID 157212632
tert-butyl 1-prop-2-ynylpiperidine-4-carboxylate
CID 126454918
tert-butyl N-[(3R)-1-(2-chloroacetyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 66566130
tert-butyl 1-methylpiperidine-4-carboxylate;carbon dioxide
CID 161073705
tert-butyl 1-(acetylsulfanylmethyl)piperidine-4-carboxylate
CID 150933805
trifluoro-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]methyl]boranuide
CID 140887943
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-chloroethanone
CID 52908095
tert-butyl cyclododecanecarboxylate
CID 154013086
2-chloro-1-(3-methoxypyrrolidin-1-yl)ethanone
CID 66564435
1-O-tert-butyl 4-O-[(1R)-1-chloroethyl] piperidine-1,4-dicarboxylate
CID 124708337
ethyl 1-(3-chloro-2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 63679178

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(2-chloroacetyl)piperidine-4-carboxylate?
The IUPAC name of tert-butyl 1-(2-chloroacetyl)piperidine-4-carboxylate (CID 90085069) is tert-butyl 1-(2-chloroacetyl)piperidine-4-carboxylate.
What is the SMILES notation for tert-butyl 1-(2-chloroacetyl)piperidine-4-carboxylate?
The canonical SMILES for tert-butyl 1-(2-chloroacetyl)piperidine-4-carboxylate is CC(C)(C)OC(=O)C1CCN(C(=O)CCl)CC1.
What is the InChIKey of tert-butyl 1-(2-chloroacetyl)piperidine-4-carboxylate?
The InChIKey is IWNPJJDSWDDFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClNO3/c1-12(2,3)17-11(16)9-4-6-14(7-5-9)10(15)8-13/h9H,4-8H2,1-3H3.
What are the key properties of tert-butyl 1-(2-chloroacetyl)piperidine-4-carboxylate?
tert-butyl 1-(2-chloroacetyl)piperidine-4-carboxylate has a molecular weight of 261.75 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(2-chloroacetyl)piperidine-4-carboxylate is sourced from PubChem (CID 90085069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).