3-[1-[3-(1H-benzimidazol-2-yl)-2,3-dihydroxypropanoyl]pyrrolidin-3-yl]-1,3-benzoxazol-2-one

C21H20N4O5 — CID 167882424

IUPAC3-[1-[3-(1H-benzimidazol-2-yl)-2,3-dihydroxypropanoyl]pyrrolidin-3-yl]-1,3-benzoxazol-2-one
SMILESO=C(C(O)C(O)c1nc2ccccc2[nH]1)N1CCC(n2c(=O)oc3ccccc32)C1
InChIInChI=1S/C21H20N4O5/c26-17(19-22-13-5-1-2-6-14(13)23-19)18(27)20(28)24-10-9-12(11-24)25-15-7-3-4-8-16(15)30-21(25)29/h1-8,12,17-18,26-27H,9-11H2,(H,22,23)
InChIKeyMFTDWNVYIWWWGV-UHFFFAOYSA-N
MW408.41 g/mol
LogP1.34
Rot. Bonds4

About 3-[1-[3-(1H-benzimidazol-2-yl)-2,3-dihydroxypropanoyl]pyrrolidin-3-yl]-1,3-benzoxazol-2-one

3-[1-[3-(1H-benzimidazol-2-yl)-2,3-dihydroxypropanoyl]pyrrolidin-3-yl]-1,3-benzoxazol-2-one (PubChem CID 167882424) has the molecular formula C21H20N4O5 and a molecular weight of 408.41 g/mol. Its IUPAC name is 3-[1-[3-(1H-benzimidazol-2-yl)-2,3-dihydroxypropanoyl]pyrrolidin-3-yl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[1-[3-(1H-benzimidazol-2-yl)-2,3-dihydroxypropanoyl]pyrrolidin-3-yl]-1,3-benzoxazol-2-one
PubChem CID167882424
Molecular FormulaC21H20N4O5
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC Name3-[1-[3-(1H-benzimidazol-2-yl)-2,3-dihydroxypropanoyl]pyrrolidin-3-yl]-1,3-benzoxazol-2-one
SMILESO=C(C(O)C(O)c1nc2ccccc2[nH]1)N1CCC(n2c(=O)oc3ccccc32)C1
InChIInChI=1S/C21H20N4O5/c26-17(19-22-13-5-1-2-6-14(13)23-19)18(27)20(28)24-10-9-12(11-24)25-15-7-3-4-8-16(15)30-21(25)29/h1-8,12,17-18,26-27H,9-11H2,(H,22,23)
InChIKeyMFTDWNVYIWWWGV-UHFFFAOYSA-N
XLogP1.34
TPSA124.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-(1H-benzimidazol-2-yl)-2,3-dihydroxypropanoic acid
CID 2828965
(2R,3S)-3-(1H-benzimidazol-2-yl)-2,3-dihydroxypropanoic acid
CID 785137
3-[3-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
CID 33119201
3-(1H-benzimidazol-2-yl)-2,3-dihydroxypropanamide
CID 132781902
3-[1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-one
CID 92581589
1,3-bis(1H-benzimidazol-2-yl)propane-1,2,3-triol
CID 2772761
bis(1H-benzimidazol-2-yl)methanol
CID 3747179
4-(2-oxo-1,3-benzoxazol-3-yl)-N-(5-phenyl-1,2,4-thiadiazol-3-yl)piperidine-1-carboxamide
CID 11154392
3-[2-oxo-2-[4-(2-oxo-1,3-benzoxazol-3-yl)piperidin-1-yl]ethyl]benzoic acid
CID 175101505
3-[(3R)-1-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]pyrrolidin-3-yl]-1,3-oxazolidine-2,4-dione
CID 100727385
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 110026587
3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 79029576

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(1H-benzimidazol-2-yl)-2,3-dihydroxypropanoyl]pyrrolidin-3-yl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[1-[3-(1H-benzimidazol-2-yl)-2,3-dihydroxypropanoyl]pyrrolidin-3-yl]-1,3-benzoxazol-2-one (CID 167882424) is 3-[1-[3-(1H-benzimidazol-2-yl)-2,3-dihydroxypropanoyl]pyrrolidin-3-yl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[1-[3-(1H-benzimidazol-2-yl)-2,3-dihydroxypropanoyl]pyrrolidin-3-yl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[1-[3-(1H-benzimidazol-2-yl)-2,3-dihydroxypropanoyl]pyrrolidin-3-yl]-1,3-benzoxazol-2-one is O=C(C(O)C(O)c1nc2ccccc2[nH]1)N1CCC(n2c(=O)oc3ccccc32)C1.
What is the InChIKey of 3-[1-[3-(1H-benzimidazol-2-yl)-2,3-dihydroxypropanoyl]pyrrolidin-3-yl]-1,3-benzoxazol-2-one?
The InChIKey is MFTDWNVYIWWWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5/c26-17(19-22-13-5-1-2-6-14(13)23-19)18(27)20(28)24-10-9-12(11-24)25-15-7-3-4-8-16(15)30-21(25)29/h1-8,12,17-18,26-27H,9-11H2,(H,22,23).
What are the key properties of 3-[1-[3-(1H-benzimidazol-2-yl)-2,3-dihydroxypropanoyl]pyrrolidin-3-yl]-1,3-benzoxazol-2-one?
3-[1-[3-(1H-benzimidazol-2-yl)-2,3-dihydroxypropanoyl]pyrrolidin-3-yl]-1,3-benzoxazol-2-one has a molecular weight of 408.41 g/mol, XLogP of 1.34, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(1H-benzimidazol-2-yl)-2,3-dihydroxypropanoyl]pyrrolidin-3-yl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 167882424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).