tert-butyl N-[2-(2-chloroacetyl)-2-azaspiro[3.3]heptan-6-yl]carbamate

C13H21ClN2O3 — CID 175906696

IUPACtert-butyl N-[2-(2-chloroacetyl)-2-azaspiro[3.3]heptan-6-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC2(C1)CN(C(=O)CCl)C2
InChIInChI=1S/C13H21ClN2O3/c1-12(2,3)19-11(18)15-9-4-13(5-9)7-16(8-13)10(17)6-14/h9H,4-8H2,1-3H3,(H,15,18)
InChIKeyXOPVXSHNBXHLSW-UHFFFAOYSA-N
MW288.77 g/mol
LogP1.74
Rot. Bonds2

About tert-butyl N-[2-(2-chloroacetyl)-2-azaspiro[3.3]heptan-6-yl]carbamate

tert-butyl N-[2-(2-chloroacetyl)-2-azaspiro[3.3]heptan-6-yl]carbamate (PubChem CID 175906696) has the molecular formula C13H21ClN2O3 and a molecular weight of 288.77 g/mol. Its IUPAC name is tert-butyl N-[2-(2-chloroacetyl)-2-azaspiro[3.3]heptan-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2-chloroacetyl)-2-azaspiro[3.3]heptan-6-yl]carbamate
PubChem CID175906696
Molecular FormulaC13H21ClN2O3
Molecular Weight288.77 g/mol
Exact Mass288.12
IUPAC Nametert-butyl N-[2-(2-chloroacetyl)-2-azaspiro[3.3]heptan-6-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC2(C1)CN(C(=O)CCl)C2
InChIInChI=1S/C13H21ClN2O3/c1-12(2,3)19-11(18)15-9-4-13(5-9)7-16(8-13)10(17)6-14/h9H,4-8H2,1-3H3,(H,15,18)
InChIKeyXOPVXSHNBXHLSW-UHFFFAOYSA-N
XLogP1.74
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.77
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-[2-(2-chloroacetyl)-2-azaspiro[3.3]heptan-6-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

tert-butyl N-[1-(2-chloroacetyl)piperidin-3-yl]carbamate
CID 66566123
tert-butyl N-spiro[3.3]heptan-2-ylcarbamate
CID 129317691
tert-butyl N-(2-ethyl-2-azaspiro[3.3]heptan-6-yl)carbamate;2-ethyl-2-azaspiro[3.3]heptan-6-amine;hydrochloride
CID 160978622
tert-butyl N-[1-(3-chloropropanoyl)piperidin-4-yl]carbamate
CID 124703982
tert-butyl N-(3-amino-3-methylcyclobutyl)carbamate
CID 71280569
tert-butyl N-(2-oxospiro[3.3]heptan-6-yl)carbamate
CID 39872257
tert-butyl N-(6-aminospiro[3.3]heptan-2-yl)carbamate;hydrochloride
CID 146082168
tert-butyl N-(2-azaspiro[3.3]heptan-6-yl)carbamate;hydrochloride
CID 86767491
tert-butyl N-[(3R)-1-(3-chloropropanoyl)pyrrolidin-3-yl]carbamate
CID 170409265
tert-butyl N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)carbamate
CID 90701493
bis(tert-butyl N-(2-azaspiro[3.3]heptan-6-yl)carbamate);oxalic acid
CID 91663877
tert-butyl N-(3,3-dimethoxycyclobutyl)carbamate
CID 142054635

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2-chloroacetyl)-2-azaspiro[3.3]heptan-6-yl]carbamate?
The IUPAC name of tert-butyl N-[2-(2-chloroacetyl)-2-azaspiro[3.3]heptan-6-yl]carbamate (CID 175906696) is tert-butyl N-[2-(2-chloroacetyl)-2-azaspiro[3.3]heptan-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2-chloroacetyl)-2-azaspiro[3.3]heptan-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2-chloroacetyl)-2-azaspiro[3.3]heptan-6-yl]carbamate is CC(C)(C)OC(=O)NC1CC2(C1)CN(C(=O)CCl)C2.
What is the InChIKey of tert-butyl N-[2-(2-chloroacetyl)-2-azaspiro[3.3]heptan-6-yl]carbamate?
The InChIKey is XOPVXSHNBXHLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O3/c1-12(2,3)19-11(18)15-9-4-13(5-9)7-16(8-13)10(17)6-14/h9H,4-8H2,1-3H3,(H,15,18).
What are the key properties of tert-butyl N-[2-(2-chloroacetyl)-2-azaspiro[3.3]heptan-6-yl]carbamate?
tert-butyl N-[2-(2-chloroacetyl)-2-azaspiro[3.3]heptan-6-yl]carbamate has a molecular weight of 288.77 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-[2-(2-chloroacetyl)-2-azaspiro[3.3]heptan-6-yl]carbamate is sourced from PubChem (CID 175906696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).