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

C14H15Cl2NO3 — CID 60948472

IUPAC4-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCCC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H15Cl2NO3/c15-10-4-3-9(8-11(10)16)12-2-1-7-17(12)13(18)5-6-14(19)20/h3-4,8,12H,1-2,5-7H2,(H,19,20)
InChIKeyZYDZNKVRMWDIBZ-UHFFFAOYSA-N
MW316.18 g/mol
LogP3.52
Rot. Bonds4

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

4-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-4-oxobutanoic acid (PubChem CID 60948472) has the molecular formula C14H15Cl2NO3 and a molecular weight of 316.18 g/mol. Its IUPAC name is 4-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-4-oxobutanoic acid
PubChem CID60948472
Molecular FormulaC14H15Cl2NO3
Molecular Weight316.18 g/mol
Exact Mass315.04
IUPAC Name4-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCCC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H15Cl2NO3/c15-10-4-3-9(8-11(10)16)12-2-1-7-17(12)13(18)5-6-14(19)20/h3-4,8,12H,1-2,5-7H2,(H,19,20)
InChIKeyZYDZNKVRMWDIBZ-UHFFFAOYSA-N
XLogP3.52
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.18
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-3-oxopropanoic acid
CID 62230261
2-amino-1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119288449
3-cyclopentylsulfonyl-1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]propan-1-one
CID 71889361
1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-3-(ethylamino)propan-1-one
CID 62834949
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
4-oxo-4-(2-pyridin-4-ylpyrrolidin-1-yl)butanoic acid
CID 43578440
1-[(2R)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-3-imidazol-1-ylpropan-1-one
CID 95309733
1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-(propan-2-ylamino)ethanone
CID 60963178
4-[2-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 120674061
3-amino-1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 119949824
tert-butyl 2-(3,4-dichlorophenyl)pyrrolidine-1-carboxylate
CID 65142557

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-4-oxobutanoic acid (CID 60948472) is 4-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)N1CCCC1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-4-oxobutanoic acid?
The InChIKey is ZYDZNKVRMWDIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2NO3/c15-10-4-3-9(8-11(10)16)12-2-1-7-17(12)13(18)5-6-14(19)20/h3-4,8,12H,1-2,5-7H2,(H,19,20).
What are the key properties of 4-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-4-oxobutanoic acid?
4-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-4-oxobutanoic acid has a molecular weight of 316.18 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 60948472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).