2-[(3S,5S)-5-[[4-(1H-benzimidazol-2-ylmethyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetic acid

C21H21N3O4 — CID 57275116

IUPAC2-[(3S,5S)-5-[[4-(1H-benzimidazol-2-ylmethyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1C[C@@H](COc2ccc(Cc3nc4ccccc4[nH]3)cc2)NC1=O
InChIInChI=1S/C21H21N3O4/c25-20(26)11-14-10-15(22-21(14)27)12-28-16-7-5-13(6-8-16)9-19-23-17-3-1-2-4-18(17)24-19/h1-8,14-15H,9-12H2,(H,22,27)(H,23,24)(H,25,26)/t14-,15-/m0/s1
InChIKeyKGFKLEDRUITHPR-GJZGRUSLSA-N
MW379.42 g/mol
LogP2.51
Rot. Bonds7

About 2-[(3S,5S)-5-[[4-(1H-benzimidazol-2-ylmethyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetic acid

2-[(3S,5S)-5-[[4-(1H-benzimidazol-2-ylmethyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetic acid (PubChem CID 57275116) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-[(3S,5S)-5-[[4-(1H-benzimidazol-2-ylmethyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,5S)-5-[[4-(1H-benzimidazol-2-ylmethyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetic acid
PubChem CID57275116
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name2-[(3S,5S)-5-[[4-(1H-benzimidazol-2-ylmethyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1C[C@@H](COc2ccc(Cc3nc4ccccc4[nH]3)cc2)NC1=O
InChIInChI=1S/C21H21N3O4/c25-20(26)11-14-10-15(22-21(14)27)12-28-16-7-5-13(6-8-16)9-19-23-17-3-1-2-4-18(17)24-19/h1-8,14-15H,9-12H2,(H,22,27)(H,23,24)(H,25,26)/t14-,15-/m0/s1
InChIKeyKGFKLEDRUITHPR-GJZGRUSLSA-N
XLogP2.51
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(1H-benzimidazol-2-ylmethyl)phenoxy]-N,N-diethylethanamine
CID 141216936
2-[(3S,5S)-5-[[4-(5-carbamimidoylpyrazin-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetic acid
CID 57262238
2-[(6-phenoxy-3-pyridinyl)methyl]-1H-benzimidazole
CID 20703828
2-[(4-methylphenyl)methyl]-1H-benzimidazole
CID 772158
2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]acetic acid;hydrochloride
CID 172884193
ethyl 2-[(3S,5S)-2-oxo-5-[[4-[4-(5-phenyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetate
CID 70150041
2-[[4-(2-methoxy-5-methylpyrimidin-4-yl)oxyphenyl]methyl]-1H-benzimidazole
CID 90869364
4-(1H-benzimidazol-2-ylmethoxy)benzamide
CID 142600756
2-(1H-benzimidazol-2-ylmethylamino)acetic acid
CID 1081236
N-(1H-benzimidazol-2-ylmethyl)-1-cyclopropylmethanamine
CID 43655401
methyl 2-[(3S,5S)-5-[[4-[4-(N'-hydroxycarbamimidoyl)phenyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
CID 57247226
4-(1H-benzimidazol-2-ylmethyl)cyclohexane-1-carboxylic acid
CID 18378994

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5S)-5-[[4-(1H-benzimidazol-2-ylmethyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S,5S)-5-[[4-(1H-benzimidazol-2-ylmethyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetic acid (CID 57275116) is 2-[(3S,5S)-5-[[4-(1H-benzimidazol-2-ylmethyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,5S)-5-[[4-(1H-benzimidazol-2-ylmethyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,5S)-5-[[4-(1H-benzimidazol-2-ylmethyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetic acid is O=C(O)C[C@@H]1C[C@@H](COc2ccc(Cc3nc4ccccc4[nH]3)cc2)NC1=O.
What is the InChIKey of 2-[(3S,5S)-5-[[4-(1H-benzimidazol-2-ylmethyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetic acid?
The InChIKey is KGFKLEDRUITHPR-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H21N3O4/c25-20(26)11-14-10-15(22-21(14)27)12-28-16-7-5-13(6-8-16)9-19-23-17-3-1-2-4-18(17)24-19/h1-8,14-15H,9-12H2,(H,22,27)(H,23,24)(H,25,26)/t14-,15-/m0/s1.
What are the key properties of 2-[(3S,5S)-5-[[4-(1H-benzimidazol-2-ylmethyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetic acid?
2-[(3S,5S)-5-[[4-(1H-benzimidazol-2-ylmethyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetic acid has a molecular weight of 379.42 g/mol, XLogP of 2.51, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5S)-5-[[4-(1H-benzimidazol-2-ylmethyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 57275116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).