3-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-3-oxopropanoic acid

C13H13Cl2NO3 — CID 62230261

IUPAC3-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)N1CCCC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H13Cl2NO3/c14-9-4-3-8(6-10(9)15)11-2-1-5-16(11)12(17)7-13(18)19/h3-4,6,11H,1-2,5,7H2,(H,18,19)
InChIKeyMMKXJJMVFBGYQJ-UHFFFAOYSA-N
MW302.16 g/mol
LogP3.13
Rot. Bonds3

About 3-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-3-oxopropanoic acid

3-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-3-oxopropanoic acid (PubChem CID 62230261) has the molecular formula C13H13Cl2NO3 and a molecular weight of 302.16 g/mol. Its IUPAC name is 3-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-3-oxopropanoic acid
PubChem CID62230261
Molecular FormulaC13H13Cl2NO3
Molecular Weight302.16 g/mol
Exact Mass301.03
IUPAC Name3-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)N1CCCC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H13Cl2NO3/c14-9-4-3-8(6-10(9)15)11-2-1-5-16(11)12(17)7-13(18)19/h3-4,6,11H,1-2,5,7H2,(H,18,19)
InChIKeyMMKXJJMVFBGYQJ-UHFFFAOYSA-N
XLogP3.13
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.16
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 60948472
2-amino-1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119288449
1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-(propan-2-ylamino)ethanone
CID 60963178
2-(cyclopropylmethylamino)-1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethanone
CID 60963537
2-(cyclopropylmethylamino)-1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119721721
1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-3-(ethylamino)propan-1-one
CID 62834949
4-[2-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 120674061
1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-(methylamino)propan-1-one
CID 62638779
3-amino-1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 119949824
(E)-4-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid
CID 60948473
3-cyclopentylsulfonyl-1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]propan-1-one
CID 71889361
N-[2-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]adamantane-1-carboxamide
CID 55924693

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-3-oxopropanoic acid?
The IUPAC name of 3-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-3-oxopropanoic acid (CID 62230261) is 3-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-3-oxopropanoic acid.
What is the SMILES notation for 3-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-3-oxopropanoic acid?
The canonical SMILES for 3-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-3-oxopropanoic acid is O=C(O)CC(=O)N1CCCC1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-3-oxopropanoic acid?
The InChIKey is MMKXJJMVFBGYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO3/c14-9-4-3-8(6-10(9)15)11-2-1-5-16(11)12(17)7-13(18)19/h3-4,6,11H,1-2,5,7H2,(H,18,19).
What are the key properties of 3-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-3-oxopropanoic acid?
3-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-3-oxopropanoic acid has a molecular weight of 302.16 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-3-oxopropanoic acid is sourced from PubChem (CID 62230261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).