5-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-5-oxopentanoic acid

C16H21NO4 — CID 60953629

IUPAC5-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-5-oxopentanoic acid
SMILESCOc1ccc(C2CCCN2C(=O)CCCC(=O)O)cc1
InChIInChI=1S/C16H21NO4/c1-21-13-9-7-12(8-10-13)14-4-3-11-17(14)15(18)5-2-6-16(19)20/h7-10,14H,2-6,11H2,1H3,(H,19,20)
InChIKeyUBZRSUXEFBNLAK-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.61
Rot. Bonds6

About 5-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-5-oxopentanoic acid

5-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-5-oxopentanoic acid (PubChem CID 60953629) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 5-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-5-oxopentanoic acid
PubChem CID60953629
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name5-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-5-oxopentanoic acid
SMILESCOc1ccc(C2CCCN2C(=O)CCCC(=O)O)cc1
InChIInChI=1S/C16H21NO4/c1-21-13-9-7-12(8-10-13)14-4-3-11-17(14)15(18)5-2-6-16(19)20/h7-10,14H,2-6,11H2,1H3,(H,19,20)
InChIKeyUBZRSUXEFBNLAK-UHFFFAOYSA-N
XLogP2.61
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-amino-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]hexan-1-one
CID 60936893
6-amino-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]hexan-1-one;hydrochloride
CID 166174195
2-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]acetic acid
CID 61327670
1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 94457866
5-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 124687464
1-[2-(4-methoxyphenyl)azepan-1-yl]-4-(methylamino)butan-1-one
CID 119695939
1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione
CID 51254000
7-amino-1-[2-(4-methoxyphenyl)azepan-1-yl]heptan-1-one
CID 119695933
3-cyclopentyl-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 95575791
2-anilino-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 119687297
4-[2-(4-methoxyphenyl)azepan-1-yl]butanoic acid
CID 119134501
3-(2-fluorophenyl)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one
CID 46421185

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-5-oxopentanoic acid?
The IUPAC name of 5-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-5-oxopentanoic acid (CID 60953629) is 5-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-5-oxopentanoic acid is COc1ccc(C2CCCN2C(=O)CCCC(=O)O)cc1.
What is the InChIKey of 5-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-5-oxopentanoic acid?
The InChIKey is UBZRSUXEFBNLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-21-13-9-7-12(8-10-13)14-4-3-11-17(14)15(18)5-2-6-16(19)20/h7-10,14H,2-6,11H2,1H3,(H,19,20).
What are the key properties of 5-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-5-oxopentanoic acid?
5-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-5-oxopentanoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 60953629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).