2-[3-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]methyl]-5-phenylimidazol-4-yl]benzoic acid

C23H23N3O3 — CID 95127049

IUPAC2-[3-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]methyl]-5-phenylimidazol-4-yl]benzoic acid
SMILESCCN1C[C@H](Cn2cnc(-c3ccccc3)c2-c2ccccc2C(=O)O)CC1=O
InChIInChI=1S/C23H23N3O3/c1-2-25-13-16(12-20(25)27)14-26-15-24-21(17-8-4-3-5-9-17)22(26)18-10-6-7-11-19(18)23(28)29/h3-11,15-16H,2,12-14H2,1H3,(H,28,29)/t16-/m1/s1
InChIKeyYTPZKXBOHHRCNH-MRXNPFEDSA-N
MW389.46 g/mol
LogP3.78
Rot. Bonds6

About 2-[3-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]methyl]-5-phenylimidazol-4-yl]benzoic acid

2-[3-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]methyl]-5-phenylimidazol-4-yl]benzoic acid (PubChem CID 95127049) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is 2-[3-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]methyl]-5-phenylimidazol-4-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]methyl]-5-phenylimidazol-4-yl]benzoic acid
PubChem CID95127049
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Name2-[3-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]methyl]-5-phenylimidazol-4-yl]benzoic acid
SMILESCCN1C[C@H](Cn2cnc(-c3ccccc3)c2-c2ccccc2C(=O)O)CC1=O
InChIInChI=1S/C23H23N3O3/c1-2-25-13-16(12-20(25)27)14-26-15-24-21(17-8-4-3-5-9-17)22(26)18-10-6-7-11-19(18)23(28)29/h3-11,15-16H,2,12-14H2,1H3,(H,28,29)/t16-/m1/s1
InChIKeyYTPZKXBOHHRCNH-MRXNPFEDSA-N
XLogP3.78
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]methyl]-5-phenylimidazol-4-yl]benzoic acid?
The IUPAC name of 2-[3-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]methyl]-5-phenylimidazol-4-yl]benzoic acid (CID 95127049) is 2-[3-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]methyl]-5-phenylimidazol-4-yl]benzoic acid.
What is the SMILES notation for 2-[3-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]methyl]-5-phenylimidazol-4-yl]benzoic acid?
The canonical SMILES for 2-[3-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]methyl]-5-phenylimidazol-4-yl]benzoic acid is CCN1C[C@H](Cn2cnc(-c3ccccc3)c2-c2ccccc2C(=O)O)CC1=O.
What is the InChIKey of 2-[3-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]methyl]-5-phenylimidazol-4-yl]benzoic acid?
The InChIKey is YTPZKXBOHHRCNH-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-2-25-13-16(12-20(25)27)14-26-15-24-21(17-8-4-3-5-9-17)22(26)18-10-6-7-11-19(18)23(28)29/h3-11,15-16H,2,12-14H2,1H3,(H,28,29)/t16-/m1/s1.
What are the key properties of 2-[3-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]methyl]-5-phenylimidazol-4-yl]benzoic acid?
2-[3-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]methyl]-5-phenylimidazol-4-yl]benzoic acid has a molecular weight of 389.46 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]methyl]-5-phenylimidazol-4-yl]benzoic acid is sourced from PubChem (CID 95127049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).