4-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one

C16H21N3O3 — CID 120809461

IUPAC4-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
SMILESCC1(CN)CCN(C(=O)CN2C(=O)COc3ccccc32)C1
InChIInChI=1S/C16H21N3O3/c1-16(10-17)6-7-18(11-16)14(20)8-19-12-4-2-3-5-13(12)22-9-15(19)21/h2-5H,6-11,17H2,1H3
InChIKeyCOVSATBAARNXJJ-UHFFFAOYSA-N
MW303.36 g/mol
LogP0.61
Rot. Bonds3

About 4-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one

4-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one (PubChem CID 120809461) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 4-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
PubChem CID120809461
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name4-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
SMILESCC1(CN)CCN(C(=O)CN2C(=O)COc3ccccc32)C1
InChIInChI=1S/C16H21N3O3/c1-16(10-17)6-7-18(11-16)14(20)8-19-12-4-2-3-5-13(12)22-9-15(19)21/h2-5H,6-11,17H2,1H3
InChIKeyCOVSATBAARNXJJ-UHFFFAOYSA-N
XLogP0.61
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid
CID 119136794
4-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one
CID 20968282
1-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]-3,4-dihydroquinolin-2-one
CID 120809045
2-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione
CID 120810277
4-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-1,4-benzoxazin-3-one;hydrochloride
CID 120816015
3'-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione;hydrochloride
CID 120806842
4-(2-oxo-2-spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylethyl)-1,4-benzoxazin-3-one
CID 53025825
2-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one;hydrochloride
CID 120810258
3-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione
CID 120809231
2-[methyl-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]acetic acid
CID 119137153
4-[2-(2-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 62024634
3-methyl-1-[3-(3-oxo-1,4-benzoxazin-4-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122003665

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one (CID 120809461) is 4-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one is CC1(CN)CCN(C(=O)CN2C(=O)COc3ccccc32)C1.
What is the InChIKey of 4-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
The InChIKey is COVSATBAARNXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-16(10-17)6-7-18(11-16)14(20)8-19-12-4-2-3-5-13(12)22-9-15(19)21/h2-5H,6-11,17H2,1H3.
What are the key properties of 4-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
4-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one has a molecular weight of 303.36 g/mol, XLogP of 0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 120809461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).