2-[[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl]benzoic acid

C17H22N2O3 — CID 56876211

IUPAC2-[[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CN1CCC(N2CCCC2=O)CC1
InChIInChI=1S/C17H22N2O3/c20-16-6-3-9-19(16)14-7-10-18(11-8-14)12-13-4-1-2-5-15(13)17(21)22/h1-2,4-5,14H,3,6-12H2,(H,21,22)
InChIKeyXEFFJRIBQBXHON-UHFFFAOYSA-N
MW302.37 g/mol
LogP1.97
Rot. Bonds4

About 2-[[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl]benzoic acid

2-[[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl]benzoic acid (PubChem CID 56876211) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 2-[[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl]benzoic acid
PubChem CID56876211
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name2-[[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CN1CCC(N2CCCC2=O)CC1
InChIInChI=1S/C17H22N2O3/c20-16-6-3-9-19(16)14-7-10-18(11-8-14)12-13-4-1-2-5-15(13)17(21)22/h1-2,4-5,14H,3,6-12H2,(H,21,22)
InChIKeyXEFFJRIBQBXHON-UHFFFAOYSA-N
XLogP1.97
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-[(2-cyclopentyloxyphenyl)methyl]piperidin-4-yl]pyrrolidin-2-one
CID 126771040
1-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]azepan-2-one
CID 134792490
5-[[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione
CID 56880919
1-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-2-one
CID 74241962
1-[1-(2-methyl-2-phenylpropyl)piperidin-4-yl]pyrrolidin-2-one
CID 86782293
2-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoic acid
CID 43415517
1-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrrolidin-2-one
CID 122138464
2-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]benzoic acid
CID 56703546
2-[[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]methyl]benzoic acid
CID 77097741
CID 131887032
CID 131887032
2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]benzoic acid
CID 107223479
2-[[(3R,8aR)-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]methyl]benzoic acid
CID 137336203

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 2-[[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl]benzoic acid (CID 56876211) is 2-[[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl]benzoic acid is O=C(O)c1ccccc1CN1CCC(N2CCCC2=O)CC1.
What is the InChIKey of 2-[[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl]benzoic acid?
The InChIKey is XEFFJRIBQBXHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c20-16-6-3-9-19(16)14-7-10-18(11-8-14)12-13-4-1-2-5-15(13)17(21)22/h1-2,4-5,14H,3,6-12H2,(H,21,22).
What are the key properties of 2-[[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl]benzoic acid?
2-[[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl]benzoic acid has a molecular weight of 302.37 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 56876211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).