ethyl 3-chloro-1-(2-methylbutan-2-yl)azetidine-3-carboxylate

C11H20ClNO2 — CID 102583645

IUPACethyl 3-chloro-1-(2-methylbutan-2-yl)azetidine-3-carboxylate
SMILESCCOC(=O)C1(Cl)CN(C(C)(C)CC)C1
InChIInChI=1S/C11H20ClNO2/c1-5-10(3,4)13-7-11(12,8-13)9(14)15-6-2/h5-8H2,1-4H3
InChIKeyHEJHKKHHAHTACV-UHFFFAOYSA-N
MW233.74 g/mol
LogP2.03
Rot. Bonds4

About ethyl 3-chloro-1-(2-methylbutan-2-yl)azetidine-3-carboxylate

ethyl 3-chloro-1-(2-methylbutan-2-yl)azetidine-3-carboxylate (PubChem CID 102583645) has the molecular formula C11H20ClNO2 and a molecular weight of 233.74 g/mol. Its IUPAC name is ethyl 3-chloro-1-(2-methylbutan-2-yl)azetidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-chloro-1-(2-methylbutan-2-yl)azetidine-3-carboxylate
PubChem CID102583645
Molecular FormulaC11H20ClNO2
Molecular Weight233.74 g/mol
Exact Mass233.12
IUPAC Nameethyl 3-chloro-1-(2-methylbutan-2-yl)azetidine-3-carboxylate
SMILESCCOC(=O)C1(Cl)CN(C(C)(C)CC)C1
InChIInChI=1S/C11H20ClNO2/c1-5-10(3,4)13-7-11(12,8-13)9(14)15-6-2/h5-8H2,1-4H3
InChIKeyHEJHKKHHAHTACV-UHFFFAOYSA-N
XLogP2.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.74
LogP ≤ 52.03
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

ethyl 3-amino-1-tert-butylazetidine-3-carboxylate
CID 102391991
ethyl 3-chloro-3-(chloromethyl)azetidine-1-carboxylate
CID 10703732
1-O-tert-butyl 3-O-ethyl (3R)-3-ethyl-4-oxopiperidine-1,3-dicarboxylate
CID 129380086
1-O-tert-butyl 2-O-ethyl 2-acetylaziridine-1,2-dicarboxylate
CID 15506301
1-O-tert-butyl 3-O-ethyl (3R)-3-methylpiperidine-1,3-dicarboxylate
CID 86306952
1-O-tert-butyl 3-O-ethyl 3-hydroxypiperidine-1,3-dicarboxylate
CID 117273382
1-O-tert-butyl 3-O-ethyl (3R)-3-fluoropiperidine-1,3-dicarboxylate
CID 86334070
diethyl 2-acetylaziridine-1,2-dicarboxylate
CID 15506302
ethyl 1-[(2-chloroacetyl)amino]cyclopropane-1-carboxylate
CID 155893544
1-O-tert-butyl 3-O-ethyl 3-(1-aminocyclopropyl)azetidine-1,3-dicarboxylate
CID 59558418
ethyl 3-(1-ethoxycarbonyl-3-hydroxyazetidin-3-yl)-3-hydroxyazetidine-1-carboxylate
CID 10902282
ethyl 1-acetyl-2-chloro-3-ethylaziridine-2-carboxylate
CID 12803933

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-1-(2-methylbutan-2-yl)azetidine-3-carboxylate?
The IUPAC name of ethyl 3-chloro-1-(2-methylbutan-2-yl)azetidine-3-carboxylate (CID 102583645) is ethyl 3-chloro-1-(2-methylbutan-2-yl)azetidine-3-carboxylate.
What is the SMILES notation for ethyl 3-chloro-1-(2-methylbutan-2-yl)azetidine-3-carboxylate?
The canonical SMILES for ethyl 3-chloro-1-(2-methylbutan-2-yl)azetidine-3-carboxylate is CCOC(=O)C1(Cl)CN(C(C)(C)CC)C1.
What is the InChIKey of ethyl 3-chloro-1-(2-methylbutan-2-yl)azetidine-3-carboxylate?
The InChIKey is HEJHKKHHAHTACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClNO2/c1-5-10(3,4)13-7-11(12,8-13)9(14)15-6-2/h5-8H2,1-4H3.
What are the key properties of ethyl 3-chloro-1-(2-methylbutan-2-yl)azetidine-3-carboxylate?
ethyl 3-chloro-1-(2-methylbutan-2-yl)azetidine-3-carboxylate has a molecular weight of 233.74 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-1-(2-methylbutan-2-yl)azetidine-3-carboxylate is sourced from PubChem (CID 102583645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).