chloromethyl 3-azabicyclo[4.1.0]heptane-3-carboxylate

C8H12ClNO2 — CID 164660446

IUPACchloromethyl 3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESO=C(OCCl)N1CCC2CC2C1
InChIInChI=1S/C8H12ClNO2/c9-5-12-8(11)10-2-1-6-3-7(6)4-10/h6-7H,1-5H2
InChIKeyODLQPAQCPCNSMQ-UHFFFAOYSA-N
MW189.64 g/mol
LogP1.66
Rot. Bonds1

About chloromethyl 3-azabicyclo[4.1.0]heptane-3-carboxylate

chloromethyl 3-azabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 164660446) has the molecular formula C8H12ClNO2 and a molecular weight of 189.64 g/mol. Its IUPAC name is chloromethyl 3-azabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Namechloromethyl 3-azabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID164660446
Molecular FormulaC8H12ClNO2
Molecular Weight189.64 g/mol
Exact Mass189.06
IUPAC Namechloromethyl 3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESO=C(OCCl)N1CCC2CC2C1
InChIInChI=1S/C8H12ClNO2/c9-5-12-8(11)10-2-1-6-3-7(6)4-10/h6-7H,1-5H2
InChIKeyODLQPAQCPCNSMQ-UHFFFAOYSA-N
XLogP1.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.64
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze chloromethyl 3-azabicyclo[4.1.0]heptane-3-carboxylate 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

chloromethyl 5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 164660397
tert-butyl (1S,6R)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124704176
9H-fluoren-9-ylmethyl (4aR,7aS)-6-amino-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylate
CID 178202530
chloromethyl 3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 164660409
benzyl 3-azabicyclo[5.1.0]octane-3-carboxylate
CID 141040263
tert-butyl (4aS,6S,7R,8aR)-6,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 86338160
tert-butyl (4aR,8aS)-6,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 127262569
tert-butyl 6-amino-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 82665285
benzyl (4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 54127697
ethane;ethyl 3-hydroxypyrrolidine-1-carboxylate
CID 162757554
3-azabicyclo[5.1.0]octane-3-carboxylic acid
CID 150365734
benzyl (4aR,8aR)-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline-2-carboxylate
CID 23255909

Frequently Asked Questions

What is the IUPAC name of chloromethyl 3-azabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of chloromethyl 3-azabicyclo[4.1.0]heptane-3-carboxylate (CID 164660446) is chloromethyl 3-azabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for chloromethyl 3-azabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for chloromethyl 3-azabicyclo[4.1.0]heptane-3-carboxylate is O=C(OCCl)N1CCC2CC2C1.
What is the InChIKey of chloromethyl 3-azabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is ODLQPAQCPCNSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClNO2/c9-5-12-8(11)10-2-1-6-3-7(6)4-10/h6-7H,1-5H2.
What are the key properties of chloromethyl 3-azabicyclo[4.1.0]heptane-3-carboxylate?
chloromethyl 3-azabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 189.64 g/mol, XLogP of 1.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl 3-azabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 164660446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).