benzyl 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate

C19H20ClNO2 — CID 23303200

IUPACbenzyl 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate
SMILESCC(c1ccc(Cl)cc1)N1CCC1C(=O)OCc1ccccc1
InChIInChI=1S/C19H20ClNO2/c1-14(16-7-9-17(20)10-8-16)21-12-11-18(21)19(22)23-13-15-5-3-2-4-6-15/h2-10,14,18H,11-13H2,1H3
InChIKeyHPOFPLJRFKQCNO-UHFFFAOYSA-N
MW329.83 g/mol
LogP4.22
Rot. Bonds5

About benzyl 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate

benzyl 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate (PubChem CID 23303200) has the molecular formula C19H20ClNO2 and a molecular weight of 329.83 g/mol. Its IUPAC name is benzyl 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate
PubChem CID23303200
Molecular FormulaC19H20ClNO2
Molecular Weight329.83 g/mol
Exact Mass329.12
IUPAC Namebenzyl 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate
SMILESCC(c1ccc(Cl)cc1)N1CCC1C(=O)OCc1ccccc1
InChIInChI=1S/C19H20ClNO2/c1-14(16-7-9-17(20)10-8-16)21-12-11-18(21)19(22)23-13-15-5-3-2-4-6-15/h2-10,14,18H,11-13H2,1H3
InChIKeyHPOFPLJRFKQCNO-UHFFFAOYSA-N
XLogP4.22
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Benzyl N-Diphenylmethyl-2-azetidinecarboxylate
CID 323845
(2S,4R)-3-tert-butyl-4-(4-chlorophenyl)-4-ethyl-2-phenyl-1,3-oxazolidin-5-one
CID 139191918
methyl (2S)-2-(2-chlorophenyl)-2-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]acetate
CID 36874279
methyl (2R)-2-(2-chlorophenyl)-2-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]acetate
CID 36874280
Methyl 2-(2-chlorophenyl)-2-[2-(4-fluorophenyl)morpholin-4-yl]acetate
CID 46571423
methyl (2R)-2-(2-chlorophenyl)-2-[(2R)-2-(4-fluorophenyl)morpholin-4-yl]acetate
CID 52240948
methyl (2S)-2-(2-chlorophenyl)-2-[(2R)-2-(4-fluorophenyl)morpholin-4-yl]acetate
CID 52240949
Methyl 2-(2-chlorophenyl)-2-[2-(4-chlorophenyl)morpholin-4-yl]acetate
CID 45914775
Methyl 2-[4-[(4-chlorophenyl)methoxymethyl]piperidin-1-yl]acetate
CID 71784974
(3-Chlorophenyl)methyl 1-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxylate
CID 9863849
benzyl 2-[but-3-enyl-[(1S)-1-phenylethyl]amino]acetate
CID 11067278
Benzyl 1-benzylazetidine-2-carboxylate
CID 11150217

Frequently Asked Questions

What is the IUPAC name of benzyl 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate?
The IUPAC name of benzyl 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate (CID 23303200) is benzyl 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate.
What is the SMILES notation for benzyl 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate?
The canonical SMILES for benzyl 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate is CC(c1ccc(Cl)cc1)N1CCC1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate?
The InChIKey is HPOFPLJRFKQCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO2/c1-14(16-7-9-17(20)10-8-16)21-12-11-18(21)19(22)23-13-15-5-3-2-4-6-15/h2-10,14,18H,11-13H2,1H3.
What are the key properties of benzyl 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate?
benzyl 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate has a molecular weight of 329.83 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate is sourced from PubChem (CID 23303200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).