(2R)-1-[2-[5-chloro-2-(3,5-difluorophenyl)phenyl]acetyl]azetidine-2-carboxylic acid

C18H14ClF2NO3 — CID 159562983

IUPAC(2R)-1-[2-[5-chloro-2-(3,5-difluorophenyl)phenyl]acetyl]azetidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCN1C(=O)Cc1cc(Cl)ccc1-c1cc(F)cc(F)c1
InChIInChI=1S/C18H14ClF2NO3/c19-12-1-2-15(11-6-13(20)9-14(21)7-11)10(5-12)8-17(23)22-4-3-16(22)18(24)25/h1-2,5-7,9,16H,3-4,8H2,(H,24,25)/t16-/m1/s1
InChIKeyMGVUSIGURDDFGN-MRXNPFEDSA-N
MW365.76 g/mol
LogP3.51
Rot. Bonds4

About (2R)-1-[2-[5-chloro-2-(3,5-difluorophenyl)phenyl]acetyl]azetidine-2-carboxylic acid

(2R)-1-[2-[5-chloro-2-(3,5-difluorophenyl)phenyl]acetyl]azetidine-2-carboxylic acid (PubChem CID 159562983) has the molecular formula C18H14ClF2NO3 and a molecular weight of 365.76 g/mol. Its IUPAC name is (2R)-1-[2-[5-chloro-2-(3,5-difluorophenyl)phenyl]acetyl]azetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[2-[5-chloro-2-(3,5-difluorophenyl)phenyl]acetyl]azetidine-2-carboxylic acid
PubChem CID159562983
Molecular FormulaC18H14ClF2NO3
Molecular Weight365.76 g/mol
Exact Mass365.06
IUPAC Name(2R)-1-[2-[5-chloro-2-(3,5-difluorophenyl)phenyl]acetyl]azetidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCN1C(=O)Cc1cc(Cl)ccc1-c1cc(F)cc(F)c1
InChIInChI=1S/C18H14ClF2NO3/c19-12-1-2-15(11-6-13(20)9-14(21)7-11)10(5-12)8-17(23)22-4-3-16(22)18(24)25/h1-2,5-7,9,16H,3-4,8H2,(H,24,25)/t16-/m1/s1
InChIKeyMGVUSIGURDDFGN-MRXNPFEDSA-N
XLogP3.51
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.76
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-[5-chloro-2-(3,5-difluorophenyl)phenyl]acetyl]azetidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[2-[5-chloro-2-(3,5-difluorophenyl)phenyl]acetyl]azetidine-2-carboxylic acid (CID 159562983) is (2R)-1-[2-[5-chloro-2-(3,5-difluorophenyl)phenyl]acetyl]azetidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[2-[5-chloro-2-(3,5-difluorophenyl)phenyl]acetyl]azetidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[2-[5-chloro-2-(3,5-difluorophenyl)phenyl]acetyl]azetidine-2-carboxylic acid is O=C(O)[C@H]1CCN1C(=O)Cc1cc(Cl)ccc1-c1cc(F)cc(F)c1.
What is the InChIKey of (2R)-1-[2-[5-chloro-2-(3,5-difluorophenyl)phenyl]acetyl]azetidine-2-carboxylic acid?
The InChIKey is MGVUSIGURDDFGN-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H14ClF2NO3/c19-12-1-2-15(11-6-13(20)9-14(21)7-11)10(5-12)8-17(23)22-4-3-16(22)18(24)25/h1-2,5-7,9,16H,3-4,8H2,(H,24,25)/t16-/m1/s1.
What are the key properties of (2R)-1-[2-[5-chloro-2-(3,5-difluorophenyl)phenyl]acetyl]azetidine-2-carboxylic acid?
(2R)-1-[2-[5-chloro-2-(3,5-difluorophenyl)phenyl]acetyl]azetidine-2-carboxylic acid has a molecular weight of 365.76 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-[5-chloro-2-(3,5-difluorophenyl)phenyl]acetyl]azetidine-2-carboxylic acid is sourced from PubChem (CID 159562983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).