2-(3,5-dichlorophenyl)-2-(3,3-dimethylpyrrolidin-1-yl)acetic acid

C14H17Cl2NO2 — CID 154763093

IUPAC2-(3,5-dichlorophenyl)-2-(3,3-dimethylpyrrolidin-1-yl)acetic acid
SMILESCC1(C)CCN(C(C(=O)O)c2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C14H17Cl2NO2/c1-14(2)3-4-17(8-14)12(13(18)19)9-5-10(15)7-11(16)6-9/h5-7,12H,3-4,8H2,1-2H3,(H,18,19)
InChIKeyZKLNSDIPNONAKP-UHFFFAOYSA-N
MW302.20 g/mol
LogP3.85
Rot. Bonds3

About 2-(3,5-dichlorophenyl)-2-(3,3-dimethylpyrrolidin-1-yl)acetic acid

2-(3,5-dichlorophenyl)-2-(3,3-dimethylpyrrolidin-1-yl)acetic acid (PubChem CID 154763093) has the molecular formula C14H17Cl2NO2 and a molecular weight of 302.20 g/mol. Its IUPAC name is 2-(3,5-dichlorophenyl)-2-(3,3-dimethylpyrrolidin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3,5-dichlorophenyl)-2-(3,3-dimethylpyrrolidin-1-yl)acetic acid
PubChem CID154763093
Molecular FormulaC14H17Cl2NO2
Molecular Weight302.20 g/mol
Exact Mass301.06
IUPAC Name2-(3,5-dichlorophenyl)-2-(3,3-dimethylpyrrolidin-1-yl)acetic acid
SMILESCC1(C)CCN(C(C(=O)O)c2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C14H17Cl2NO2/c1-14(2)3-4-17(8-14)12(13(18)19)9-5-10(15)7-11(16)6-9/h5-7,12H,3-4,8H2,1-2H3,(H,18,19)
InChIKeyZKLNSDIPNONAKP-UHFFFAOYSA-N
XLogP3.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.20
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,4-dichlorophenyl)-2-[3-(hydroxymethyl)-3-propylpyrrolidin-1-yl]acetic acid
CID 136552313
2-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenylacetic acid
CID 67505976
1-[1-(3,5-dichlorophenyl)ethyl]-4-fluoro-4-methylpiperidine
CID 130192115
2-(3,3-dimethylpyrrolidin-1-yl)pentanoic acid
CID 83048784
2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-ethylphenyl)acetic acid
CID 86285536
2-(4-chlorophenyl)-2-(4-oxopiperidin-1-yl)acetic acid
CID 82345122
2-(4-chloro-3-fluorophenyl)-2-(8-oxa-2-azaspiro[4.5]decan-2-yl)acetic acid
CID 155958510
2-(4-chlorophenyl)-2-(4-methylpiperidin-1-yl)acetic acid
CID 82345105
2-(2,2-dimethylmorpholin-4-yl)-2-(6-methoxynaphthalen-2-yl)acetic acid
CID 134701106
1-[1-(3-chloro-4-fluorophenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
CID 65064171
3-(3,5-dichlorophenyl)-3-morpholin-4-ylpropanoic acid
CID 64526353
2-(2-chloro-4-fluorophenyl)-2-[3-[(4-chlorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]acetic acid
CID 155956088

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichlorophenyl)-2-(3,3-dimethylpyrrolidin-1-yl)acetic acid?
The IUPAC name of 2-(3,5-dichlorophenyl)-2-(3,3-dimethylpyrrolidin-1-yl)acetic acid (CID 154763093) is 2-(3,5-dichlorophenyl)-2-(3,3-dimethylpyrrolidin-1-yl)acetic acid.
What is the SMILES notation for 2-(3,5-dichlorophenyl)-2-(3,3-dimethylpyrrolidin-1-yl)acetic acid?
The canonical SMILES for 2-(3,5-dichlorophenyl)-2-(3,3-dimethylpyrrolidin-1-yl)acetic acid is CC1(C)CCN(C(C(=O)O)c2cc(Cl)cc(Cl)c2)C1.
What is the InChIKey of 2-(3,5-dichlorophenyl)-2-(3,3-dimethylpyrrolidin-1-yl)acetic acid?
The InChIKey is ZKLNSDIPNONAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO2/c1-14(2)3-4-17(8-14)12(13(18)19)9-5-10(15)7-11(16)6-9/h5-7,12H,3-4,8H2,1-2H3,(H,18,19).
What are the key properties of 2-(3,5-dichlorophenyl)-2-(3,3-dimethylpyrrolidin-1-yl)acetic acid?
2-(3,5-dichlorophenyl)-2-(3,3-dimethylpyrrolidin-1-yl)acetic acid has a molecular weight of 302.20 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichlorophenyl)-2-(3,3-dimethylpyrrolidin-1-yl)acetic acid is sourced from PubChem (CID 154763093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).