1-[[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]methyl]pyrrolidine-3-carboxylic acid

C21H22Cl2N2O2 — CID 166534947

IUPAC1-[[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(Cc2ccc(C3CN(c4c(Cl)cccc4Cl)C3)cc2)C1
InChIInChI=1S/C21H22Cl2N2O2/c22-18-2-1-3-19(23)20(18)25-12-17(13-25)15-6-4-14(5-7-15)10-24-9-8-16(11-24)21(26)27/h1-7,16-17H,8-13H2,(H,26,27)
InChIKeyZPZRHPBUNGAQGE-UHFFFAOYSA-N
MW405.33 g/mol
LogP4.50
Rot. Bonds5

About 1-[[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]methyl]pyrrolidine-3-carboxylic acid

1-[[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 166534947) has the molecular formula C21H22Cl2N2O2 and a molecular weight of 405.33 g/mol. Its IUPAC name is 1-[[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID166534947
Molecular FormulaC21H22Cl2N2O2
Molecular Weight405.33 g/mol
Exact Mass404.11
IUPAC Name1-[[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(Cc2ccc(C3CN(c4c(Cl)cccc4Cl)C3)cc2)C1
InChIInChI=1S/C21H22Cl2N2O2/c22-18-2-1-3-19(23)20(18)25-12-17(13-25)15-6-4-14(5-7-15)10-24-9-8-16(11-24)21(26)27/h1-7,16-17H,8-13H2,(H,26,27)
InChIKeyZPZRHPBUNGAQGE-UHFFFAOYSA-N
XLogP4.50
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.33
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

carbanide;1-[[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]benzene-2,6-diid-1-yl]methyl]piperidine-4-carboxylic acid;praseodymium
CID 166534504
methyl 1-[[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]methyl]-4-methylpiperidine-4-carboxylate
CID 166534770
1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 51063843
(3S)-1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 28875744
1-[[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]methyl]-3-methylazetidin-3-ol
CID 170736534
1-[(4-cyanophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 55149332
1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 169109303
1-[(3S)-1-benzylpyrrolidin-3-yl]-2-chloroethanone
CID 164769335
1-[[4-[3-(2,6-dichlorophenyl)azetidin-1-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 166534851
methyl 1-[[2-cyclopropyl-4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]methyl]piperidine-4-carboxylate
CID 166534542
1-[[4-(3-bromophenoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 122036328
1-[[3-(difluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 115529626

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]methyl]pyrrolidine-3-carboxylic acid (CID 166534947) is 1-[[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]methyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(Cc2ccc(C3CN(c4c(Cl)cccc4Cl)C3)cc2)C1.
What is the InChIKey of 1-[[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ZPZRHPBUNGAQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2O2/c22-18-2-1-3-19(23)20(18)25-12-17(13-25)15-6-4-14(5-7-15)10-24-9-8-16(11-24)21(26)27/h1-7,16-17H,8-13H2,(H,26,27).
What are the key properties of 1-[[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]methyl]pyrrolidine-3-carboxylic acid?
1-[[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 405.33 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 166534947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).