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

C10H15ClN2O2 — CID 138987542

IUPACtert-butyl 3-(chloromethyl)-3-cyanoazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C#N)(CCl)C1
InChIInChI=1S/C10H15ClN2O2/c1-9(2,3)15-8(14)13-6-10(4-11,5-12)7-13/h4,6-7H2,1-3H3
InChIKeyLRDBSKQCQSAALG-UHFFFAOYSA-N
MW230.69 g/mol
LogP1.99
Rot. Bonds1

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

tert-butyl 3-(chloromethyl)-3-cyanoazetidine-1-carboxylate (PubChem CID 138987542) has the molecular formula C10H15ClN2O2 and a molecular weight of 230.69 g/mol. Its IUPAC name is tert-butyl 3-(chloromethyl)-3-cyanoazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(chloromethyl)-3-cyanoazetidine-1-carboxylate
PubChem CID138987542
Molecular FormulaC10H15ClN2O2
Molecular Weight230.69 g/mol
Exact Mass230.08
IUPAC Nametert-butyl 3-(chloromethyl)-3-cyanoazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C#N)(CCl)C1
InChIInChI=1S/C10H15ClN2O2/c1-9(2,3)15-8(14)13-6-10(4-11,5-12)7-13/h4,6-7H2,1-3H3
InChIKeyLRDBSKQCQSAALG-UHFFFAOYSA-N
XLogP1.99
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.69
LogP ≤ 51.99
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

tert-Butyl 3-cyano-3-methylazetidine-1-carboxylate
CID 56971684
tert-butyl N-(2-chloro-2-cyanoethyl)-N-methylcarbamate
CID 20155825
Tert-butyl 3-chloroazetidine-1-carboxylate
CID 53415292
tert-Butyl 3-(chloromethyl)azetidine-1-carboxylate
CID 69246021
Tert-butyl 3-(chloromethyl)-3-methylazetidine-1-carboxylate
CID 172523020
Tert-butyl 3,3-bis(chloromethyl)azetidine-1-carboxylate
CID 172523025
Tert-butyl 3,3-dicyanoazetidine-1-carboxylate
CID 146049351

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(chloromethyl)-3-cyanoazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(chloromethyl)-3-cyanoazetidine-1-carboxylate (CID 138987542) is tert-butyl 3-(chloromethyl)-3-cyanoazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(chloromethyl)-3-cyanoazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(chloromethyl)-3-cyanoazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C#N)(CCl)C1.
What is the InChIKey of tert-butyl 3-(chloromethyl)-3-cyanoazetidine-1-carboxylate?
The InChIKey is LRDBSKQCQSAALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN2O2/c1-9(2,3)15-8(14)13-6-10(4-11,5-12)7-13/h4,6-7H2,1-3H3.
What are the key properties of tert-butyl 3-(chloromethyl)-3-cyanoazetidine-1-carboxylate?
tert-butyl 3-(chloromethyl)-3-cyanoazetidine-1-carboxylate has a molecular weight of 230.69 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(chloromethyl)-3-cyanoazetidine-1-carboxylate is sourced from PubChem (CID 138987542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).