3-[(3S)-1-(2-oxo-2-pyrrolidin-1-ylacetyl)piperidin-3-yl]benzoic acid

C18H22N2O4 — CID 97210347

IUPAC3-[(3S)-1-(2-oxo-2-pyrrolidin-1-ylacetyl)piperidin-3-yl]benzoic acid
SMILESO=C(O)c1cccc([C@@H]2CCCN(C(=O)C(=O)N3CCCC3)C2)c1
InChIInChI=1S/C18H22N2O4/c21-16(19-8-1-2-9-19)17(22)20-10-4-7-15(12-20)13-5-3-6-14(11-13)18(23)24/h3,5-6,11,15H,1-2,4,7-10,12H2,(H,23,24)/t15-/m1/s1
InChIKeyFTWOOYPLXDWBKN-OAHLLOKOSA-N
MW330.38 g/mol
LogP1.71
Rot. Bonds2

About 3-[(3S)-1-(2-oxo-2-pyrrolidin-1-ylacetyl)piperidin-3-yl]benzoic acid

3-[(3S)-1-(2-oxo-2-pyrrolidin-1-ylacetyl)piperidin-3-yl]benzoic acid (PubChem CID 97210347) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 3-[(3S)-1-(2-oxo-2-pyrrolidin-1-ylacetyl)piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[(3S)-1-(2-oxo-2-pyrrolidin-1-ylacetyl)piperidin-3-yl]benzoic acid
PubChem CID97210347
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name3-[(3S)-1-(2-oxo-2-pyrrolidin-1-ylacetyl)piperidin-3-yl]benzoic acid
SMILESO=C(O)c1cccc([C@@H]2CCCN(C(=O)C(=O)N3CCCC3)C2)c1
InChIInChI=1S/C18H22N2O4/c21-16(19-8-1-2-9-19)17(22)20-10-4-7-15(12-20)13-5-3-6-14(11-13)18(23)24/h3,5-6,11,15H,1-2,4,7-10,12H2,(H,23,24)/t15-/m1/s1
InChIKeyFTWOOYPLXDWBKN-OAHLLOKOSA-N
XLogP1.71
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-[1-(cyclopentanecarbonyl)piperidin-3-yl]benzoic acid
CID 50742353
3-[1-(thiane-3-carbonyl)piperidin-3-yl]benzoic acid
CID 166317762
3-[(3R)-1-[2-(cyclopropylmethylsulfanyl)acetyl]piperidin-3-yl]benzoic acid
CID 97190325
3-[(3S)-1-(quinoxaline-6-carbonyl)piperidin-3-yl]benzoic acid
CID 97209819
3-[1-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]piperidin-3-yl]benzoic acid
CID 72878294
3-[(3R)-1-methylsulfonylpiperidin-3-yl]benzoic acid
CID 97208003
3-[(3R)-1-cyclopropylsulfonylpiperidin-3-yl]benzoic acid
CID 97191593
N-methyl-3-[3-(pyrrolidine-1-carbonyl)phenyl]piperidine-1-carboxamide
CID 50789022
3-[1-(2-morpholin-4-ylethyl)piperidin-3-yl]benzoic acid
CID 72871214
1-[(3R)-3-(3-carboxyphenyl)piperidin-1-yl]sulfonylpiperidine-4-carboxylic acid
CID 97209556
3-[(3S)-1-(3-morpholin-4-ylpropanoyl)piperidin-3-yl]benzoic acid
CID 97205647
3-[(3R)-1-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)piperidin-3-yl]benzoic acid
CID 97189430

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-(2-oxo-2-pyrrolidin-1-ylacetyl)piperidin-3-yl]benzoic acid?
The IUPAC name of 3-[(3S)-1-(2-oxo-2-pyrrolidin-1-ylacetyl)piperidin-3-yl]benzoic acid (CID 97210347) is 3-[(3S)-1-(2-oxo-2-pyrrolidin-1-ylacetyl)piperidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[(3S)-1-(2-oxo-2-pyrrolidin-1-ylacetyl)piperidin-3-yl]benzoic acid?
The canonical SMILES for 3-[(3S)-1-(2-oxo-2-pyrrolidin-1-ylacetyl)piperidin-3-yl]benzoic acid is O=C(O)c1cccc([C@@H]2CCCN(C(=O)C(=O)N3CCCC3)C2)c1.
What is the InChIKey of 3-[(3S)-1-(2-oxo-2-pyrrolidin-1-ylacetyl)piperidin-3-yl]benzoic acid?
The InChIKey is FTWOOYPLXDWBKN-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H22N2O4/c21-16(19-8-1-2-9-19)17(22)20-10-4-7-15(12-20)13-5-3-6-14(11-13)18(23)24/h3,5-6,11,15H,1-2,4,7-10,12H2,(H,23,24)/t15-/m1/s1.
What are the key properties of 3-[(3S)-1-(2-oxo-2-pyrrolidin-1-ylacetyl)piperidin-3-yl]benzoic acid?
3-[(3S)-1-(2-oxo-2-pyrrolidin-1-ylacetyl)piperidin-3-yl]benzoic acid has a molecular weight of 330.38 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-(2-oxo-2-pyrrolidin-1-ylacetyl)piperidin-3-yl]benzoic acid is sourced from PubChem (CID 97210347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).