3-[(2,6-dichlorophenyl)methyl]pyrrolidine-3-carboxylic acid

C12H13Cl2NO2 — CID 63140571

IUPAC3-[(2,6-dichlorophenyl)methyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(Cc2c(Cl)cccc2Cl)CCNC1
InChIInChI=1S/C12H13Cl2NO2/c13-9-2-1-3-10(14)8(9)6-12(11(16)17)4-5-15-7-12/h1-3,15H,4-7H2,(H,16,17)
InChIKeyCRVNKRNZCAVEOH-UHFFFAOYSA-N
MW274.15 g/mol
LogP2.60
Rot. Bonds3

About 3-[(2,6-dichlorophenyl)methyl]pyrrolidine-3-carboxylic acid

3-[(2,6-dichlorophenyl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 63140571) has the molecular formula C12H13Cl2NO2 and a molecular weight of 274.15 g/mol. Its IUPAC name is 3-[(2,6-dichlorophenyl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-[(2,6-dichlorophenyl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID63140571
Molecular FormulaC12H13Cl2NO2
Molecular Weight274.15 g/mol
Exact Mass273.03
IUPAC Name3-[(2,6-dichlorophenyl)methyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(Cc2c(Cl)cccc2Cl)CCNC1
InChIInChI=1S/C12H13Cl2NO2/c13-9-2-1-3-10(14)8(9)6-12(11(16)17)4-5-15-7-12/h1-3,15H,4-7H2,(H,16,17)
InChIKeyCRVNKRNZCAVEOH-UHFFFAOYSA-N
XLogP2.60
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.15
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(thiophen-2-ylmethyl)pyrrolidine-3-carboxylic acid
CID 63140808
3-[(3-methylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 63141083
3-[(3-chlorophenyl)methyl]piperidine-3-carboxylic acid
CID 63132717
1-[(2,6-dichlorophenyl)methyl]-2-oxocyclohexane-1-carboxylic acid
CID 103574833
3-[(3-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 63140807
3-(2-phenylethyl)pyrrolidine-3-carboxylic acid
CID 79426364
3-(thiophen-2-ylmethyl)piperidine-3-carboxylic acid
CID 63132024
3-[(3-methyl-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid
CID 112650921
4-[(2,6-dichlorophenyl)methyl]-3-methylpiperidin-4-ol
CID 114501801
N-[(2-chloro-6-fluorophenyl)methyl]-3-ethyl-N-methylpyrrolidine-3-carboxamide
CID 63140449
4-benzylpiperidine-4-carboxylic acid
CID 18365178
2-(2-chlorophenyl)-1-(3-ethylpyrrolidin-3-yl)ethanone
CID 116570367

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dichlorophenyl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-[(2,6-dichlorophenyl)methyl]pyrrolidine-3-carboxylic acid (CID 63140571) is 3-[(2,6-dichlorophenyl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-[(2,6-dichlorophenyl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-[(2,6-dichlorophenyl)methyl]pyrrolidine-3-carboxylic acid is O=C(O)C1(Cc2c(Cl)cccc2Cl)CCNC1.
What is the InChIKey of 3-[(2,6-dichlorophenyl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is CRVNKRNZCAVEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO2/c13-9-2-1-3-10(14)8(9)6-12(11(16)17)4-5-15-7-12/h1-3,15H,4-7H2,(H,16,17).
What are the key properties of 3-[(2,6-dichlorophenyl)methyl]pyrrolidine-3-carboxylic acid?
3-[(2,6-dichlorophenyl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 274.15 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dichlorophenyl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63140571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).