(2S,5R)-5-[[4-(1H-benzimidazol-2-yl)phenyl]methylcarbamoyl]oxolane-2-carboxylic acid

C20H19N3O4 — CID 167837210

IUPAC(2S,5R)-5-[[4-(1H-benzimidazol-2-yl)phenyl]methylcarbamoyl]oxolane-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](C(=O)NCc2ccc(-c3nc4ccccc4[nH]3)cc2)O1
InChIInChI=1S/C20H19N3O4/c24-19(16-9-10-17(27-16)20(25)26)21-11-12-5-7-13(8-6-12)18-22-14-3-1-2-4-15(14)23-18/h1-8,16-17H,9-11H2,(H,21,24)(H,22,23)(H,25,26)/t16-,17+/m1/s1
InChIKeyWXEPLEUNZVJVGE-SJORKVTESA-N
MW365.39 g/mol
LogP2.48
Rot. Bonds5

About (2S,5R)-5-[[4-(1H-benzimidazol-2-yl)phenyl]methylcarbamoyl]oxolane-2-carboxylic acid

(2S,5R)-5-[[4-(1H-benzimidazol-2-yl)phenyl]methylcarbamoyl]oxolane-2-carboxylic acid (PubChem CID 167837210) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is (2S,5R)-5-[[4-(1H-benzimidazol-2-yl)phenyl]methylcarbamoyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-[[4-(1H-benzimidazol-2-yl)phenyl]methylcarbamoyl]oxolane-2-carboxylic acid
PubChem CID167837210
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name(2S,5R)-5-[[4-(1H-benzimidazol-2-yl)phenyl]methylcarbamoyl]oxolane-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](C(=O)NCc2ccc(-c3nc4ccccc4[nH]3)cc2)O1
InChIInChI=1S/C20H19N3O4/c24-19(16-9-10-17(27-16)20(25)26)21-11-12-5-7-13(8-6-12)18-22-14-3-1-2-4-15(14)23-18/h1-8,16-17H,9-11H2,(H,21,24)(H,22,23)(H,25,26)/t16-,17+/m1/s1
InChIKeyWXEPLEUNZVJVGE-SJORKVTESA-N
XLogP2.48
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-(1H-benzimidazol-2-yl)phenyl]methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120975904
3-amino-N-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119771116
5-[(4-chlorophenyl)methylcarbamoyl]oxolane-2-carboxylic acid
CID 102687496
N-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]-1-cyanocyclobutane-1-carboxamide
CID 71875149
N-[[4-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-1-phenylmethanamine;2,2,2-trifluoroacetic acid
CID 44524509
3-[4-(1H-benzimidazol-2-yl)phenyl]propanoic acid
CID 122561896
N-[4-(1H-benzimidazol-2-yl)phenyl]cyclohexanecarboxamide
CID 2465476
1-(1H-benzimidazol-2-yl)-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 4130439
4-(1H-benzimidazol-2-yl)-N,N-dicyclohexylbenzamide
CID 3572138
4-(1H-benzimidazol-2-yl)-N-(2-phenylethyl)benzamide
CID 100577407
2-amino-N-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]-4-methylsulfonylbutanamide;hydrochloride
CID 119957205
N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]oxan-4-amine;2,2,2-trifluoroacetic acid
CID 44524242

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-[[4-(1H-benzimidazol-2-yl)phenyl]methylcarbamoyl]oxolane-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-[[4-(1H-benzimidazol-2-yl)phenyl]methylcarbamoyl]oxolane-2-carboxylic acid (CID 167837210) is (2S,5R)-5-[[4-(1H-benzimidazol-2-yl)phenyl]methylcarbamoyl]oxolane-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-[[4-(1H-benzimidazol-2-yl)phenyl]methylcarbamoyl]oxolane-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-[[4-(1H-benzimidazol-2-yl)phenyl]methylcarbamoyl]oxolane-2-carboxylic acid is O=C(O)[C@@H]1CC[C@H](C(=O)NCc2ccc(-c3nc4ccccc4[nH]3)cc2)O1.
What is the InChIKey of (2S,5R)-5-[[4-(1H-benzimidazol-2-yl)phenyl]methylcarbamoyl]oxolane-2-carboxylic acid?
The InChIKey is WXEPLEUNZVJVGE-SJORKVTESA-N. The full InChI is InChI=1S/C20H19N3O4/c24-19(16-9-10-17(27-16)20(25)26)21-11-12-5-7-13(8-6-12)18-22-14-3-1-2-4-15(14)23-18/h1-8,16-17H,9-11H2,(H,21,24)(H,22,23)(H,25,26)/t16-,17+/m1/s1.
What are the key properties of (2S,5R)-5-[[4-(1H-benzimidazol-2-yl)phenyl]methylcarbamoyl]oxolane-2-carboxylic acid?
(2S,5R)-5-[[4-(1H-benzimidazol-2-yl)phenyl]methylcarbamoyl]oxolane-2-carboxylic acid has a molecular weight of 365.39 g/mol, XLogP of 2.48, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-[[4-(1H-benzimidazol-2-yl)phenyl]methylcarbamoyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 167837210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).