N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-1-prop-2-enoylpyrrolidine-2-carboxamide

C16H17N3O4 — CID 166411006

IUPACN-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-1-prop-2-enoylpyrrolidine-2-carboxamide
SMILESC=CC(=O)N1CCCC1C(=O)Nc1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C16H17N3O4/c1-3-14(20)19-8-4-5-12(19)15(21)17-10-6-7-11-13(9-10)23-16(22)18(11)2/h3,6-7,9,12H,1,4-5,8H2,2H3,(H,17,21)
InChIKeyHRIKDRMABWZEBR-UHFFFAOYSA-N
MW315.33 g/mol
LogP1.25
Rot. Bonds3

About N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-1-prop-2-enoylpyrrolidine-2-carboxamide

N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-1-prop-2-enoylpyrrolidine-2-carboxamide (PubChem CID 166411006) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-1-prop-2-enoylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-1-prop-2-enoylpyrrolidine-2-carboxamide
PubChem CID166411006
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC NameN-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-1-prop-2-enoylpyrrolidine-2-carboxamide
SMILESC=CC(=O)N1CCCC1C(=O)Nc1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C16H17N3O4/c1-3-14(20)19-8-4-5-12(19)15(21)17-10-6-7-11-13(9-10)23-16(22)18(11)2/h3,6-7,9,12H,1,4-5,8H2,2H3,(H,17,21)
InChIKeyHRIKDRMABWZEBR-UHFFFAOYSA-N
XLogP1.25
TPSA84.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 166410997
N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)pyrrolidine-2-carboxamide;hydrochloride
CID 119312607
N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)piperidine-4-carboxamide;hydrochloride
CID 119312603
3-amino-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)cyclopentane-1-carboxamide
CID 119764734
(2S)-N-(3-methyl-1,2-benzoxazol-5-yl)-1-prop-2-enoylazetidine-2-carboxamide
CID 172889376
1-benzyl-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-5-oxopyrrolidine-2-carboxamide
CID 110412225
N-[(1-methyl-2-oxoquinolin-3-yl)methyl]-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 166420208
1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-(oxan-4-yl)urea
CID 110608289
1-(1-cyclopentylsulfonylpiperidin-4-yl)-1-methyl-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)urea
CID 24812368
(2S)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 49169879
2-[[7-[(1-carboxypyrrolidine-2-carbonyl)amino]-9-oxofluoren-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 118691660
2-(1-hydroxycyclopentyl)-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)acetamide
CID 111430879

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-1-prop-2-enoylpyrrolidine-2-carboxamide?
The IUPAC name of N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-1-prop-2-enoylpyrrolidine-2-carboxamide (CID 166411006) is N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-1-prop-2-enoylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-1-prop-2-enoylpyrrolidine-2-carboxamide?
The canonical SMILES for N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-1-prop-2-enoylpyrrolidine-2-carboxamide is C=CC(=O)N1CCCC1C(=O)Nc1ccc2c(c1)oc(=O)n2C.
What is the InChIKey of N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-1-prop-2-enoylpyrrolidine-2-carboxamide?
The InChIKey is HRIKDRMABWZEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-3-14(20)19-8-4-5-12(19)15(21)17-10-6-7-11-13(9-10)23-16(22)18(11)2/h3,6-7,9,12H,1,4-5,8H2,2H3,(H,17,21).
What are the key properties of N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-1-prop-2-enoylpyrrolidine-2-carboxamide?
N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-1-prop-2-enoylpyrrolidine-2-carboxamide has a molecular weight of 315.33 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-1-prop-2-enoylpyrrolidine-2-carboxamide is sourced from PubChem (CID 166411006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).