1-[1-[4-(4-chlorophenyl)phenyl]ethyl]azetidine-3-carboxylic acid

C18H18ClNO2 — CID 59451855

IUPAC1-[1-[4-(4-chlorophenyl)phenyl]ethyl]azetidine-3-carboxylic acid
SMILESCC(c1ccc(-c2ccc(Cl)cc2)cc1)N1CC(C(=O)O)C1
InChIInChI=1S/C18H18ClNO2/c1-12(20-10-16(11-20)18(21)22)13-2-4-14(5-3-13)15-6-8-17(19)9-7-15/h2-9,12,16H,10-11H2,1H3,(H,21,22)
InChIKeyJEPOGRTXESXNJA-UHFFFAOYSA-N
MW315.80 g/mol
LogP4.08
Rot. Bonds4

About 1-[1-[4-(4-chlorophenyl)phenyl]ethyl]azetidine-3-carboxylic acid

1-[1-[4-(4-chlorophenyl)phenyl]ethyl]azetidine-3-carboxylic acid (PubChem CID 59451855) has the molecular formula C18H18ClNO2 and a molecular weight of 315.80 g/mol. Its IUPAC name is 1-[1-[4-(4-chlorophenyl)phenyl]ethyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-[4-(4-chlorophenyl)phenyl]ethyl]azetidine-3-carboxylic acid
PubChem CID59451855
Molecular FormulaC18H18ClNO2
Molecular Weight315.80 g/mol
Exact Mass315.10
IUPAC Name1-[1-[4-(4-chlorophenyl)phenyl]ethyl]azetidine-3-carboxylic acid
SMILESCC(c1ccc(-c2ccc(Cl)cc2)cc1)N1CC(C(=O)O)C1
InChIInChI=1S/C18H18ClNO2/c1-12(20-10-16(11-20)18(21)22)13-2-4-14(5-3-13)15-6-8-17(19)9-7-15/h2-9,12,16H,10-11H2,1H3,(H,21,22)
InChIKeyJEPOGRTXESXNJA-UHFFFAOYSA-N
XLogP4.08
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(4-methylphenyl)ethyl]azetidine-3-carboxylic acid
CID 65071734
(3R)-1-[(1S)-1-(4-chlorophenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 124677629
1-(1-phenylethyl)azetidine-3-carboxylic acid
CID 65071589
1-[1-(3-chlorophenyl)ethyl]azetidine-3-carboxylic acid
CID 65071836
1-[1-(3-chlorophenyl)ethyl]-5-methylpiperidine-3-carboxylic acid
CID 122120999
1-[bis(4-chlorophenyl)methyl]piperidine-3-carboxylic acid
CID 4588765
1-[1-(2-fluorophenyl)ethyl]azetidine-3-carboxylic acid
CID 65072000
1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]azetidine-3-carboxylic acid
CID 65071687
1-[1-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]azetidine-3-carboxylic acid
CID 10363916
1-[(1R)-1-thiophen-2-ylethyl]azetidine-3-carboxylic acid
CID 96927128
(3S)-1-[(1S)-2-amino-1-(4-chlorophenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 51698188
1-[2-(4-chlorophenyl)propanoyl]piperidine-4-carboxylic acid
CID 154842275

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(4-chlorophenyl)phenyl]ethyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[1-[4-(4-chlorophenyl)phenyl]ethyl]azetidine-3-carboxylic acid (CID 59451855) is 1-[1-[4-(4-chlorophenyl)phenyl]ethyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-[4-(4-chlorophenyl)phenyl]ethyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[1-[4-(4-chlorophenyl)phenyl]ethyl]azetidine-3-carboxylic acid is CC(c1ccc(-c2ccc(Cl)cc2)cc1)N1CC(C(=O)O)C1.
What is the InChIKey of 1-[1-[4-(4-chlorophenyl)phenyl]ethyl]azetidine-3-carboxylic acid?
The InChIKey is JEPOGRTXESXNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO2/c1-12(20-10-16(11-20)18(21)22)13-2-4-14(5-3-13)15-6-8-17(19)9-7-15/h2-9,12,16H,10-11H2,1H3,(H,21,22).
What are the key properties of 1-[1-[4-(4-chlorophenyl)phenyl]ethyl]azetidine-3-carboxylic acid?
1-[1-[4-(4-chlorophenyl)phenyl]ethyl]azetidine-3-carboxylic acid has a molecular weight of 315.80 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(4-chlorophenyl)phenyl]ethyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 59451855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).