1-(3-chlorophenyl)-5,5-dimethylpyrrolidine-3-carboxylic acid

C13H16ClNO2 — CID 117018414

IUPAC1-(3-chlorophenyl)-5,5-dimethylpyrrolidine-3-carboxylic acid
SMILESCC1(C)CC(C(=O)O)CN1c1cccc(Cl)c1
InChIInChI=1S/C13H16ClNO2/c1-13(2)7-9(12(16)17)8-15(13)11-5-3-4-10(14)6-11/h3-6,9H,7-8H2,1-2H3,(H,16,17)
InChIKeyBLJBFONBCHUOIA-UHFFFAOYSA-N
MW253.73 g/mol
LogP3.03
Rot. Bonds2

About 1-(3-chlorophenyl)-5,5-dimethylpyrrolidine-3-carboxylic acid

1-(3-chlorophenyl)-5,5-dimethylpyrrolidine-3-carboxylic acid (PubChem CID 117018414) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-5,5-dimethylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-chlorophenyl)-5,5-dimethylpyrrolidine-3-carboxylic acid
PubChem CID117018414
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name1-(3-chlorophenyl)-5,5-dimethylpyrrolidine-3-carboxylic acid
SMILESCC1(C)CC(C(=O)O)CN1c1cccc(Cl)c1
InChIInChI=1S/C13H16ClNO2/c1-13(2)7-9(12(16)17)8-15(13)11-5-3-4-10(14)6-11/h3-6,9H,7-8H2,1-2H3,(H,16,17)
InChIKeyBLJBFONBCHUOIA-UHFFFAOYSA-N
XLogP3.03
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chlorophenyl)-5,5-dimethylpyrrolidin-3-amine
CID 117018128
1-(3-chlorophenyl)-N,5,5-trimethylpyrrolidin-3-amine
CID 117018228
1-(3-cyanophenyl)-6,6-dimethylpiperidine-3-carboxylic acid
CID 117021267
1-(4-chlorophenyl)-2,2-dimethylpiperidine-4-carboxylic acid
CID 117020355
1-(3-chlorophenyl)-N,2,2-trimethylpiperidin-4-amine
CID 117020209
1-(3-chlorophenyl)-2,2-dimethylpyrrolidin-3-ol
CID 117016836
1-[1-(3-chlorophenyl)ethyl]azetidine-3-carboxylic acid
CID 65071836
methyl (3S)-1-(3-chlorophenyl)pyrrolidine-3-carboxylate
CID 124638264
1-[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]azetidin-1-yl]ethanone
CID 90513796
1-[1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354933
(3R,4R)-4-(3-chlorophenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99962566
1-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
CID 2059465

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-5,5-dimethylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-chlorophenyl)-5,5-dimethylpyrrolidine-3-carboxylic acid (CID 117018414) is 1-(3-chlorophenyl)-5,5-dimethylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-chlorophenyl)-5,5-dimethylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-chlorophenyl)-5,5-dimethylpyrrolidine-3-carboxylic acid is CC1(C)CC(C(=O)O)CN1c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-5,5-dimethylpyrrolidine-3-carboxylic acid?
The InChIKey is BLJBFONBCHUOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-13(2)7-9(12(16)17)8-15(13)11-5-3-4-10(14)6-11/h3-6,9H,7-8H2,1-2H3,(H,16,17).
What are the key properties of 1-(3-chlorophenyl)-5,5-dimethylpyrrolidine-3-carboxylic acid?
1-(3-chlorophenyl)-5,5-dimethylpyrrolidine-3-carboxylic acid has a molecular weight of 253.73 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-5,5-dimethylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117018414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).