1-[bis(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid

C18H17Cl2NO2 — CID 4650052

IUPAC1-[bis(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(c1cccc(Cl)c1)c1cccc(Cl)c1
InChIInChI=1S/C18H17Cl2NO2/c19-14-6-1-4-12(10-14)17(13-5-2-7-15(20)11-13)21-9-3-8-16(21)18(22)23/h1-2,4-7,10-11,16-17H,3,8-9H2,(H,22,23)
InChIKeyMWXFCYGIMXDZSW-UHFFFAOYSA-N
MW350.25 g/mol
LogP4.63
Rot. Bonds4

About 1-[bis(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid

1-[bis(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 4650052) has the molecular formula C18H17Cl2NO2 and a molecular weight of 350.25 g/mol. Its IUPAC name is 1-[bis(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[bis(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID4650052
Molecular FormulaC18H17Cl2NO2
Molecular Weight350.25 g/mol
Exact Mass349.06
IUPAC Name1-[bis(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(c1cccc(Cl)c1)c1cccc(Cl)c1
InChIInChI=1S/C18H17Cl2NO2/c19-14-6-1-4-12(10-14)17(13-5-2-7-15(20)11-13)21-9-3-8-16(21)18(22)23/h1-2,4-7,10-11,16-17H,3,8-9H2,(H,22,23)
InChIKeyMWXFCYGIMXDZSW-UHFFFAOYSA-N
XLogP4.63
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.25
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-chlorophenyl)-(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3923869
1-[(3-chlorophenyl)-(4-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 5023473
1-[(3-chlorophenyl)-pyridin-2-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3468242
1-[(3-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 5040337
1-[(3-chlorophenyl)-isoquinolin-6-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3945511
1-[(4-chlorophenyl)-(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3631454
1-[(3-chlorophenyl)-(2,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4587330
1-[(3-chlorophenyl)-(5-ethyl-2-pyridinyl)methyl]pyrrolidine-2-carboxylic acid
CID 3349109
1-[(3,4-dichlorophenyl)-(3-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4591152
1-[(2,4-dichlorophenyl)-(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3940889
1-[(5-bromo-2-ethoxyphenyl)-(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3535700
1-[(3-chlorophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5108088

Frequently Asked Questions

What is the IUPAC name of 1-[bis(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[bis(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid (CID 4650052) is 1-[bis(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[bis(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[bis(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(c1cccc(Cl)c1)c1cccc(Cl)c1.
What is the InChIKey of 1-[bis(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is MWXFCYGIMXDZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2NO2/c19-14-6-1-4-12(10-14)17(13-5-2-7-15(20)11-13)21-9-3-8-16(21)18(22)23/h1-2,4-7,10-11,16-17H,3,8-9H2,(H,22,23).
What are the key properties of 1-[bis(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid?
1-[bis(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 350.25 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 4650052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).