5-[(2S)-2-(1,4-dimethylimidazol-2-yl)pyrrolidine-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one

C18H20N4O3 — CID 124974307

IUPAC5-[(2S)-2-(1,4-dimethylimidazol-2-yl)pyrrolidine-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCc1cn(C)c([C@@H]2CCCN2C(=O)c2ccc3oc(=O)n(C)c3c2)n1
InChIInChI=1S/C18H20N4O3/c1-11-10-20(2)16(19-11)13-5-4-8-22(13)17(23)12-6-7-15-14(9-12)21(3)18(24)25-15/h6-7,9-10,13H,4-5,8H2,1-3H3/t13-/m0/s1
InChIKeyKPXFBCLRHYDOKT-ZDUSSCGKSA-N
MW340.38 g/mol
LogP2.15
Rot. Bonds2

About 5-[(2S)-2-(1,4-dimethylimidazol-2-yl)pyrrolidine-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one

5-[(2S)-2-(1,4-dimethylimidazol-2-yl)pyrrolidine-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 124974307) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 5-[(2S)-2-(1,4-dimethylimidazol-2-yl)pyrrolidine-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[(2S)-2-(1,4-dimethylimidazol-2-yl)pyrrolidine-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID124974307
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name5-[(2S)-2-(1,4-dimethylimidazol-2-yl)pyrrolidine-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCc1cn(C)c([C@@H]2CCCN2C(=O)c2ccc3oc(=O)n(C)c3c2)n1
InChIInChI=1S/C18H20N4O3/c1-11-10-20(2)16(19-11)13-5-4-8-22(13)17(23)12-6-7-15-14(9-12)21(3)18(24)25-15/h6-7,9-10,13H,4-5,8H2,1-3H3/t13-/m0/s1
InChIKeyKPXFBCLRHYDOKT-ZDUSSCGKSA-N
XLogP2.15
TPSA73.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-(1,4-dimethylimidazol-2-yl)pyrrolidine-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 5-[(2S)-2-(1,4-dimethylimidazol-2-yl)pyrrolidine-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one (CID 124974307) is 5-[(2S)-2-(1,4-dimethylimidazol-2-yl)pyrrolidine-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[(2S)-2-(1,4-dimethylimidazol-2-yl)pyrrolidine-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[(2S)-2-(1,4-dimethylimidazol-2-yl)pyrrolidine-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one is Cc1cn(C)c([C@@H]2CCCN2C(=O)c2ccc3oc(=O)n(C)c3c2)n1.
What is the InChIKey of 5-[(2S)-2-(1,4-dimethylimidazol-2-yl)pyrrolidine-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is KPXFBCLRHYDOKT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-11-10-20(2)16(19-11)13-5-4-8-22(13)17(23)12-6-7-15-14(9-12)21(3)18(24)25-15/h6-7,9-10,13H,4-5,8H2,1-3H3/t13-/m0/s1.
What are the key properties of 5-[(2S)-2-(1,4-dimethylimidazol-2-yl)pyrrolidine-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one?
5-[(2S)-2-(1,4-dimethylimidazol-2-yl)pyrrolidine-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 340.38 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2-(1,4-dimethylimidazol-2-yl)pyrrolidine-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 124974307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).