3-methyl-5-(pyrrolidine-1-carbonyl)-1,3-benzoxazol-2-one

C13H14N2O3 — CID 110683258

IUPAC3-methyl-5-(pyrrolidine-1-carbonyl)-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2ccc(C(=O)N3CCCC3)cc21
InChIInChI=1S/C13H14N2O3/c1-14-10-8-9(4-5-11(10)18-13(14)17)12(16)15-6-2-3-7-15/h4-5,8H,2-3,6-7H2,1H3
InChIKeyCTSWBKZAQASBRD-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.37
Rot. Bonds1

About 3-methyl-5-(pyrrolidine-1-carbonyl)-1,3-benzoxazol-2-one

3-methyl-5-(pyrrolidine-1-carbonyl)-1,3-benzoxazol-2-one (PubChem CID 110683258) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-methyl-5-(pyrrolidine-1-carbonyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-methyl-5-(pyrrolidine-1-carbonyl)-1,3-benzoxazol-2-one
PubChem CID110683258
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name3-methyl-5-(pyrrolidine-1-carbonyl)-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2ccc(C(=O)N3CCCC3)cc21
InChIInChI=1S/C13H14N2O3/c1-14-10-8-9(4-5-11(10)18-13(14)17)12(16)15-6-2-3-7-15/h4-5,8H,2-3,6-7H2,1H3
InChIKeyCTSWBKZAQASBRD-UHFFFAOYSA-N
XLogP1.37
TPSA55.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(3-methyl-2-oxo-1,3-benzoxazole-5-carbonyl)piperazine-1-carboxylate
CID 110803359
5-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one
CID 110807809
(5R)-9-(3-methyl-2-oxo-1,3-benzoxazole-5-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95716081
2-[2-oxo-5-(piperidine-1-carbonyl)-1,3-benzoxazol-3-yl]acetic acid
CID 20956124
6-[4-(2,2-dimethylpropanoyl)-1,4-diazepane-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one
CID 110807395
6-(1,4-diazepane-1-carbonyl)-3-methyl-1,3-benzoxazol-2-one
CID 82062962
6-[4-(cyclobutanecarbonyl)-1,4-diazepane-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one
CID 110809384
3-methyl-5-[4-(pyridin-4-ylmethyl)piperidine-1-carbonyl]-1,3-benzoxazol-2-one
CID 110102911
3-methyl-2-oxo-1,3-benzoxazole-5-carboxamide
CID 82491054
3-methyl-5-[(3R)-3-(6-methylpyrazin-2-yl)piperidine-1-carbonyl]-1,3-benzoxazol-2-one
CID 124991358
3-methyl-5-[(3S)-3-(5-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1,3-benzoxazol-2-one
CID 124989932
3-methyl-5-[(3S)-3-(4-methylpyrimidin-2-yl)pyrrolidine-1-carbonyl]-1,3-benzoxazol-2-one
CID 124994695

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(pyrrolidine-1-carbonyl)-1,3-benzoxazol-2-one?
The IUPAC name of 3-methyl-5-(pyrrolidine-1-carbonyl)-1,3-benzoxazol-2-one (CID 110683258) is 3-methyl-5-(pyrrolidine-1-carbonyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-methyl-5-(pyrrolidine-1-carbonyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 3-methyl-5-(pyrrolidine-1-carbonyl)-1,3-benzoxazol-2-one is Cn1c(=O)oc2ccc(C(=O)N3CCCC3)cc21.
What is the InChIKey of 3-methyl-5-(pyrrolidine-1-carbonyl)-1,3-benzoxazol-2-one?
The InChIKey is CTSWBKZAQASBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-14-10-8-9(4-5-11(10)18-13(14)17)12(16)15-6-2-3-7-15/h4-5,8H,2-3,6-7H2,1H3.
What are the key properties of 3-methyl-5-(pyrrolidine-1-carbonyl)-1,3-benzoxazol-2-one?
3-methyl-5-(pyrrolidine-1-carbonyl)-1,3-benzoxazol-2-one has a molecular weight of 246.27 g/mol, XLogP of 1.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(pyrrolidine-1-carbonyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 110683258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).