2-[1-(4-chlorophenyl)-2,2-dimethylpyrrolidin-3-yl]acetic acid

C14H18ClNO2 — CID 117017368

IUPAC2-[1-(4-chlorophenyl)-2,2-dimethylpyrrolidin-3-yl]acetic acid
SMILESCC1(C)C(CC(=O)O)CCN1c1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO2/c1-14(2)10(9-13(17)18)7-8-16(14)12-5-3-11(15)4-6-12/h3-6,10H,7-9H2,1-2H3,(H,17,18)
InChIKeyNAFAOHIOZGSYJC-UHFFFAOYSA-N
MW267.76 g/mol
LogP3.42
Rot. Bonds3

About 2-[1-(4-chlorophenyl)-2,2-dimethylpyrrolidin-3-yl]acetic acid

2-[1-(4-chlorophenyl)-2,2-dimethylpyrrolidin-3-yl]acetic acid (PubChem CID 117017368) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)-2,2-dimethylpyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)-2,2-dimethylpyrrolidin-3-yl]acetic acid
PubChem CID117017368
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name2-[1-(4-chlorophenyl)-2,2-dimethylpyrrolidin-3-yl]acetic acid
SMILESCC1(C)C(CC(=O)O)CCN1c1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO2/c1-14(2)10(9-13(17)18)7-8-16(14)12-5-3-11(15)4-6-12/h3-6,10H,7-9H2,1-2H3,(H,17,18)
InChIKeyNAFAOHIOZGSYJC-UHFFFAOYSA-N
XLogP3.42
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)-2,2-dimethylpyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(4-chlorophenyl)-2,2-dimethylpyrrolidin-3-yl]acetic acid (CID 117017368) is 2-[1-(4-chlorophenyl)-2,2-dimethylpyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-chlorophenyl)-2,2-dimethylpyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(4-chlorophenyl)-2,2-dimethylpyrrolidin-3-yl]acetic acid is CC1(C)C(CC(=O)O)CCN1c1ccc(Cl)cc1.
What is the InChIKey of 2-[1-(4-chlorophenyl)-2,2-dimethylpyrrolidin-3-yl]acetic acid?
The InChIKey is NAFAOHIOZGSYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-14(2)10(9-13(17)18)7-8-16(14)12-5-3-11(15)4-6-12/h3-6,10H,7-9H2,1-2H3,(H,17,18).
What are the key properties of 2-[1-(4-chlorophenyl)-2,2-dimethylpyrrolidin-3-yl]acetic acid?
2-[1-(4-chlorophenyl)-2,2-dimethylpyrrolidin-3-yl]acetic acid has a molecular weight of 267.76 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)-2,2-dimethylpyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 117017368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).