tert-butyl N-[1-(2-chloroacetyl)piperidin-3-yl]carbamate

C12H21ClN2O3 — CID 66566123

IUPACtert-butyl N-[1-(2-chloroacetyl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCN(C(=O)CCl)C1
InChIInChI=1S/C12H21ClN2O3/c1-12(2,3)18-11(17)14-9-5-4-6-15(8-9)10(16)7-13/h9H,4-8H2,1-3H3,(H,14,17)
InChIKeyKYZSQSTWSWLRJM-UHFFFAOYSA-N
MW276.76 g/mol
LogP1.74
Rot. Bonds2

About tert-butyl N-[1-(2-chloroacetyl)piperidin-3-yl]carbamate

tert-butyl N-[1-(2-chloroacetyl)piperidin-3-yl]carbamate (PubChem CID 66566123) has the molecular formula C12H21ClN2O3 and a molecular weight of 276.76 g/mol. Its IUPAC name is tert-butyl N-[1-(2-chloroacetyl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2-chloroacetyl)piperidin-3-yl]carbamate
PubChem CID66566123
Molecular FormulaC12H21ClN2O3
Molecular Weight276.76 g/mol
Exact Mass276.12
IUPAC Nametert-butyl N-[1-(2-chloroacetyl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCN(C(=O)CCl)C1
InChIInChI=1S/C12H21ClN2O3/c1-12(2,3)18-11(17)14-9-5-4-6-15(8-9)10(16)7-13/h9H,4-8H2,1-3H3,(H,14,17)
InChIKeyKYZSQSTWSWLRJM-UHFFFAOYSA-N
XLogP1.74
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.76
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-(2-chloroacetyl)piperidin-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-oxopropanoate
CID 174735969
tert-butyl N-[(3R)-1-(3-chloropropanoyl)pyrrolidin-3-yl]carbamate
CID 170409265
tert-butyl N-[(3R)-1-(cyclobutanecarbonyl)piperidin-3-yl]carbamate
CID 66925793
tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 171397391
tert-butyl N-[1-[3-(4-chlorophenyl)propanoyl]piperidin-3-yl]carbamate
CID 23590477
tert-butyl N-[(3S)-1-(prop-2-ynylcarbamoyl)piperidin-3-yl]carbamate
CID 94193162
2-chloro-1-[(3R)-3-(methylamino)piperidin-1-yl]ethanone
CID 58168404
tert-butyl N-[(3R)-1-(2-methylpropylcarbamoyl)piperidin-3-yl]carbamate
CID 94648216
tert-butyl N-[(3R)-1-[2-(methylamino)acetyl]pyrrolidin-3-yl]carbamate
CID 70792371
tert-butyl N-[(3R)-1-[(2R)-3-methoxy-2-methylpropanoyl]piperidin-3-yl]carbamate
CID 130475488
tert-butyl N-(1-acetylazepan-4-yl)carbamate
CID 123656997
tert-butyl N-(1-chlorosulfonylpiperidin-3-yl)carbamate
CID 175525054

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-chloroacetyl)piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(2-chloroacetyl)piperidin-3-yl]carbamate (CID 66566123) is tert-butyl N-[1-(2-chloroacetyl)piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2-chloroacetyl)piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2-chloroacetyl)piperidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCCN(C(=O)CCl)C1.
What is the InChIKey of tert-butyl N-[1-(2-chloroacetyl)piperidin-3-yl]carbamate?
The InChIKey is KYZSQSTWSWLRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN2O3/c1-12(2,3)18-11(17)14-9-5-4-6-15(8-9)10(16)7-13/h9H,4-8H2,1-3H3,(H,14,17).
What are the key properties of tert-butyl N-[1-(2-chloroacetyl)piperidin-3-yl]carbamate?
tert-butyl N-[1-(2-chloroacetyl)piperidin-3-yl]carbamate has a molecular weight of 276.76 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2-chloroacetyl)piperidin-3-yl]carbamate is sourced from PubChem (CID 66566123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).