(3S)-3-cyclopropyl-3-[3-[[1-[1-(2,5-dichlorophenyl)ethyl]azetidin-3-yl]methoxy]phenyl]propanoic acid

C24H27Cl2NO3 — CID 118301893

IUPAC(3S)-3-cyclopropyl-3-[3-[[1-[1-(2,5-dichlorophenyl)ethyl]azetidin-3-yl]methoxy]phenyl]propanoic acid
SMILESCC(c1cc(Cl)ccc1Cl)N1CC(COc2cccc([C@@H](CC(=O)O)C3CC3)c2)C1
InChIInChI=1S/C24H27Cl2NO3/c1-15(21-10-19(25)7-8-23(21)26)27-12-16(13-27)14-30-20-4-2-3-18(9-20)22(11-24(28)29)17-5-6-17/h2-4,7-10,15-17,22H,5-6,11-14H2,1H3,(H,28,29)/t15?,22-/m0/s1
InChIKeyFUAHABYZBCWGNY-CEISFSOZSA-N
MW448.39 g/mol
LogP6.03
Rot. Bonds9

About (3S)-3-cyclopropyl-3-[3-[[1-[1-(2,5-dichlorophenyl)ethyl]azetidin-3-yl]methoxy]phenyl]propanoic acid

(3S)-3-cyclopropyl-3-[3-[[1-[1-(2,5-dichlorophenyl)ethyl]azetidin-3-yl]methoxy]phenyl]propanoic acid (PubChem CID 118301893) has the molecular formula C24H27Cl2NO3 and a molecular weight of 448.39 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-3-[3-[[1-[1-(2,5-dichlorophenyl)ethyl]azetidin-3-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-cyclopropyl-3-[3-[[1-[1-(2,5-dichlorophenyl)ethyl]azetidin-3-yl]methoxy]phenyl]propanoic acid
PubChem CID118301893
Molecular FormulaC24H27Cl2NO3
Molecular Weight448.39 g/mol
Exact Mass447.14
IUPAC Name(3S)-3-cyclopropyl-3-[3-[[1-[1-(2,5-dichlorophenyl)ethyl]azetidin-3-yl]methoxy]phenyl]propanoic acid
SMILESCC(c1cc(Cl)ccc1Cl)N1CC(COc2cccc([C@@H](CC(=O)O)C3CC3)c2)C1
InChIInChI=1S/C24H27Cl2NO3/c1-15(21-10-19(25)7-8-23(21)26)27-12-16(13-27)14-30-20-4-2-3-18(9-20)22(11-24(28)29)17-5-6-17/h2-4,7-10,15-17,22H,5-6,11-14H2,1H3,(H,28,29)/t15?,22-/m0/s1
InChIKeyFUAHABYZBCWGNY-CEISFSOZSA-N
XLogP6.03
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.39
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-3-cyclopropyl-3-[3-[[1-[1-(2,5-dichlorophenyl)ethyl]azetidin-3-yl]methoxy]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-cyclopropyl-3-[3-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid
CID 117440490
3-[5-chloro-2-(cyclopropylmethoxy)phenyl]-3-cyclopropylpropanoic acid
CID 117475416
(3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[1-(2,2,2-trifluoroethoxy)ethyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 146314456
3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(1,1,1-trifluoropropan-2-yl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 146314583
3-[3-[[1-[2-[(2-chlorophenyl)-methylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 121294737
3-cyclopropyl-3-[3-[(4,4-dimethylpyrrolidin-3-yl)methoxy]phenyl]propanoic acid
CID 122684904
3-[3-[2-(azetidin-3-yl)ethoxy]phenyl]-3-cyclopropylpropanoic acid
CID 118296113
3-cyclopropyl-3-[3-[[2-(3-methoxyphenyl)cyclopropyl]methoxy]phenyl]propanoic acid
CID 118296149
3-[3-[[1-[2-[(3-chlorophenyl)methyl-methylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 121294687
1-[1-(2,5-dichlorophenyl)ethyl]azetidin-3-amine
CID 65244974
3-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]-3-cyclopropylpropanoic acid
CID 117474023
3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(2-methoxyphenyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 146314429

Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclopropyl-3-[3-[[1-[1-(2,5-dichlorophenyl)ethyl]azetidin-3-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of (3S)-3-cyclopropyl-3-[3-[[1-[1-(2,5-dichlorophenyl)ethyl]azetidin-3-yl]methoxy]phenyl]propanoic acid (CID 118301893) is (3S)-3-cyclopropyl-3-[3-[[1-[1-(2,5-dichlorophenyl)ethyl]azetidin-3-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-cyclopropyl-3-[3-[[1-[1-(2,5-dichlorophenyl)ethyl]azetidin-3-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for (3S)-3-cyclopropyl-3-[3-[[1-[1-(2,5-dichlorophenyl)ethyl]azetidin-3-yl]methoxy]phenyl]propanoic acid is CC(c1cc(Cl)ccc1Cl)N1CC(COc2cccc([C@@H](CC(=O)O)C3CC3)c2)C1.
What is the InChIKey of (3S)-3-cyclopropyl-3-[3-[[1-[1-(2,5-dichlorophenyl)ethyl]azetidin-3-yl]methoxy]phenyl]propanoic acid?
The InChIKey is FUAHABYZBCWGNY-CEISFSOZSA-N. The full InChI is InChI=1S/C24H27Cl2NO3/c1-15(21-10-19(25)7-8-23(21)26)27-12-16(13-27)14-30-20-4-2-3-18(9-20)22(11-24(28)29)17-5-6-17/h2-4,7-10,15-17,22H,5-6,11-14H2,1H3,(H,28,29)/t15?,22-/m0/s1.
What are the key properties of (3S)-3-cyclopropyl-3-[3-[[1-[1-(2,5-dichlorophenyl)ethyl]azetidin-3-yl]methoxy]phenyl]propanoic acid?
(3S)-3-cyclopropyl-3-[3-[[1-[1-(2,5-dichlorophenyl)ethyl]azetidin-3-yl]methoxy]phenyl]propanoic acid has a molecular weight of 448.39 g/mol, XLogP of 6.03, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-cyclopropyl-3-[3-[[1-[1-(2,5-dichlorophenyl)ethyl]azetidin-3-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 118301893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).