tert-butyl 3-(chloromethyl)azetidine-1-carboxylate

C9H16ClNO2 — CID 69246021

IUPACtert-butyl 3-(chloromethyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CCl)C1
InChIInChI=1S/C9H16ClNO2/c1-9(2,3)13-8(12)11-5-7(4-10)6-11/h7H,4-6H2,1-3H3
InChIKeyRKUWYONVUJJNQU-UHFFFAOYSA-N
MW205.68 g/mol
LogP2.09
Rot. Bonds1

About tert-butyl 3-(chloromethyl)azetidine-1-carboxylate

tert-butyl 3-(chloromethyl)azetidine-1-carboxylate (PubChem CID 69246021) has the molecular formula C9H16ClNO2 and a molecular weight of 205.68 g/mol. Its IUPAC name is tert-butyl 3-(chloromethyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(chloromethyl)azetidine-1-carboxylate
PubChem CID69246021
Molecular FormulaC9H16ClNO2
Molecular Weight205.68 g/mol
Exact Mass205.09
IUPAC Nametert-butyl 3-(chloromethyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CCl)C1
InChIInChI=1S/C9H16ClNO2/c1-9(2,3)13-8(12)11-5-7(4-10)6-11/h7H,4-6H2,1-3H3
InChIKeyRKUWYONVUJJNQU-UHFFFAOYSA-N
XLogP2.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.68
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-Butyl (3-chloropropyl)methylcarbamate
CID 14194551
Tert-butyl 3-(chloromethyl)-3-methoxyazetidine-1-carboxylate
CID 138987645
Tert-butyl 3-chloro-3-methyl-azetidine-1-carboxylate
CID 135394870
Tert-butyl 3-(chloromethyl)-3-cyanoazetidine-1-carboxylate
CID 138987542
tert-Butyl (3-chloropropyl)((tributylstannyl)methyl)carbamate
CID 72734244
Tert-butyl 3-methylazetidine-1-carboxylate
CID 55267375
tert-butyl N-(3-chloropropyl)-N-methylcarbamate;hydrochloride
CID 139250494
tert-butyl N-(2-chloroethyl)-N-propylcarbamate
CID 23067679
tert-Butyl tert-butyl(3-chloropropyl)carbamate
CID 26370071
Tert-butyl 3-chloroazetidine-1-carboxylate
CID 53415292
tert-butyl N-[3-chloro-2-(chloromethyl)propyl]-N-methylcarbamate
CID 59641409
tert-butyl N-(2-chloropropyl)-N-methylcarbamate
CID 85772849

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(chloromethyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(chloromethyl)azetidine-1-carboxylate (CID 69246021) is tert-butyl 3-(chloromethyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(chloromethyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(chloromethyl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CCl)C1.
What is the InChIKey of tert-butyl 3-(chloromethyl)azetidine-1-carboxylate?
The InChIKey is RKUWYONVUJJNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO2/c1-9(2,3)13-8(12)11-5-7(4-10)6-11/h7H,4-6H2,1-3H3.
What are the key properties of tert-butyl 3-(chloromethyl)azetidine-1-carboxylate?
tert-butyl 3-(chloromethyl)azetidine-1-carboxylate has a molecular weight of 205.68 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(chloromethyl)azetidine-1-carboxylate is sourced from PubChem (CID 69246021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).