tert-butyl 2-(2-chloroacetyl)-3-methylpiperidine-1-carboxylate

C13H22ClNO3 — CID 107072729

IUPACtert-butyl 2-(2-chloroacetyl)-3-methylpiperidine-1-carboxylate
SMILESCC1CCCN(C(=O)OC(C)(C)C)C1C(=O)CCl
InChIInChI=1S/C13H22ClNO3/c1-9-6-5-7-15(11(9)10(16)8-14)12(17)18-13(2,3)4/h9,11H,5-8H2,1-4H3
InChIKeySGGZMKJKBOXHAT-UHFFFAOYSA-N
MW275.78 g/mol
LogP2.83
Rot. Bonds2

About tert-butyl 2-(2-chloroacetyl)-3-methylpiperidine-1-carboxylate

tert-butyl 2-(2-chloroacetyl)-3-methylpiperidine-1-carboxylate (PubChem CID 107072729) has the molecular formula C13H22ClNO3 and a molecular weight of 275.78 g/mol. Its IUPAC name is tert-butyl 2-(2-chloroacetyl)-3-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-chloroacetyl)-3-methylpiperidine-1-carboxylate
PubChem CID107072729
Molecular FormulaC13H22ClNO3
Molecular Weight275.78 g/mol
Exact Mass275.13
IUPAC Nametert-butyl 2-(2-chloroacetyl)-3-methylpiperidine-1-carboxylate
SMILESCC1CCCN(C(=O)OC(C)(C)C)C1C(=O)CCl
InChIInChI=1S/C13H22ClNO3/c1-9-6-5-7-15(11(9)10(16)8-14)12(17)18-13(2,3)4/h9,11H,5-8H2,1-4H3
InChIKeySGGZMKJKBOXHAT-UHFFFAOYSA-N
XLogP2.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 52.83
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

(2R,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;(2S,3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 163339159
tert-butyl (2S)-2-(2-chloroacetyl)piperidine-1-carboxylate
CID 91971112
tert-butyl (2S)-2-(4-chloro-3-oxobutyl)pyrrolidine-1-carboxylate
CID 58574825
(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-sulfonic acid
CID 141429067
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
tert-butyl (2S)-2-[[(2-chloroacetyl)amino]methyl]pyrrolidine-1-carboxylate
CID 59215816
(2S)-3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 57368640
tert-butyl 2-(3-chloropropyl)pyrrolidine-1-carboxylate
CID 114293374
(3S)-3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 45358665
tert-butyl (2R,3S)-3-hydroxy-2-methylpiperidine-1-carboxylate
CID 11148613
(2S,3S)-3-tert-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 129412029
1-O-tert-butyl 2-O,3-O-dimethyl (2R,3S)-piperidine-1,2,3-tricarboxylate
CID 174297220

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-chloroacetyl)-3-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(2-chloroacetyl)-3-methylpiperidine-1-carboxylate (CID 107072729) is tert-butyl 2-(2-chloroacetyl)-3-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-chloroacetyl)-3-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(2-chloroacetyl)-3-methylpiperidine-1-carboxylate is CC1CCCN(C(=O)OC(C)(C)C)C1C(=O)CCl.
What is the InChIKey of tert-butyl 2-(2-chloroacetyl)-3-methylpiperidine-1-carboxylate?
The InChIKey is SGGZMKJKBOXHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClNO3/c1-9-6-5-7-15(11(9)10(16)8-14)12(17)18-13(2,3)4/h9,11H,5-8H2,1-4H3.
What are the key properties of tert-butyl 2-(2-chloroacetyl)-3-methylpiperidine-1-carboxylate?
tert-butyl 2-(2-chloroacetyl)-3-methylpiperidine-1-carboxylate has a molecular weight of 275.78 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-chloroacetyl)-3-methylpiperidine-1-carboxylate is sourced from PubChem (CID 107072729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).