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

C14H13NO3 — CID 168501757

IUPAC4-[(4-ethynyl-2-oxopyrrolidin-1-yl)methyl]benzoic acid
SMILESC#CC1CC(=O)N(Cc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C14H13NO3/c1-2-10-7-13(16)15(8-10)9-11-3-5-12(6-4-11)14(17)18/h1,3-6,10H,7-9H2,(H,17,18)
InChIKeyNGCPFUKEIYPFEE-UHFFFAOYSA-N
MW243.26 g/mol
LogP1.37
Rot. Bonds3

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

4-[(4-ethynyl-2-oxopyrrolidin-1-yl)methyl]benzoic acid (PubChem CID 168501757) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is 4-[(4-ethynyl-2-oxopyrrolidin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-ethynyl-2-oxopyrrolidin-1-yl)methyl]benzoic acid
PubChem CID168501757
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Name4-[(4-ethynyl-2-oxopyrrolidin-1-yl)methyl]benzoic acid
SMILESC#CC1CC(=O)N(Cc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C14H13NO3/c1-2-10-7-13(16)15(8-10)9-11-3-5-12(6-4-11)14(17)18/h1,3-6,10H,7-9H2,(H,17,18)
InChIKeyNGCPFUKEIYPFEE-UHFFFAOYSA-N
XLogP1.37
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-ethynyl-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-one
CID 168500974
4-ethynyl-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-2-one
CID 168500349
4-ethynyl-1-[(3-phenylphenyl)methyl]pyrrolidin-2-one
CID 168501804
1-[(3,5-difluorophenyl)methyl]-4-ethynylpyrrolidin-2-one
CID 168501805
4-ethynyl-1-(quinoxalin-6-ylmethyl)pyrrolidin-2-one
CID 168501821
1-[(1-benzylpyrazol-4-yl)methyl]-4-ethynylpyrrolidin-2-one
CID 168501848
1-[[4-(aminomethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691470
1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-ethynylpyrrolidin-2-one
CID 168501746
1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 2739200
4-ethynyl-1-(1H-indazol-6-ylmethyl)pyrrolidin-2-one
CID 168501809
1-[[3-(difluoromethoxy)phenyl]methyl]-4-ethynylpyrrolidin-2-one
CID 168501837
(3S)-1-[[4-(methylcarbamoyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 95132360

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethynyl-2-oxopyrrolidin-1-yl)methyl]benzoic acid?
The IUPAC name of 4-[(4-ethynyl-2-oxopyrrolidin-1-yl)methyl]benzoic acid (CID 168501757) is 4-[(4-ethynyl-2-oxopyrrolidin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(4-ethynyl-2-oxopyrrolidin-1-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(4-ethynyl-2-oxopyrrolidin-1-yl)methyl]benzoic acid is C#CC1CC(=O)N(Cc2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[(4-ethynyl-2-oxopyrrolidin-1-yl)methyl]benzoic acid?
The InChIKey is NGCPFUKEIYPFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3/c1-2-10-7-13(16)15(8-10)9-11-3-5-12(6-4-11)14(17)18/h1,3-6,10H,7-9H2,(H,17,18).
What are the key properties of 4-[(4-ethynyl-2-oxopyrrolidin-1-yl)methyl]benzoic acid?
4-[(4-ethynyl-2-oxopyrrolidin-1-yl)methyl]benzoic acid has a molecular weight of 243.26 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethynyl-2-oxopyrrolidin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 168501757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).