1-acetyl-3-cyclopropyl-3,5-dihydro-2H-pyrrolo[2,3-b][1,4]oxazine-6-carboxylic acid

C12H14N2O4 — CID 82377501

IUPAC1-acetyl-3-cyclopropyl-3,5-dihydro-2H-pyrrolo[2,3-b][1,4]oxazine-6-carboxylic acid
SMILESCC(=O)N1CC(C2CC2)Oc2[nH]c(C(=O)O)cc21
InChIInChI=1S/C12H14N2O4/c1-6(15)14-5-10(7-2-3-7)18-11-9(14)4-8(13-11)12(16)17/h4,7,10,13H,2-3,5H2,1H3,(H,16,17)
InChIKeyJHGAFNOYDZEHPF-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.24
Rot. Bonds2

About 1-acetyl-3-cyclopropyl-3,5-dihydro-2H-pyrrolo[2,3-b][1,4]oxazine-6-carboxylic acid

1-acetyl-3-cyclopropyl-3,5-dihydro-2H-pyrrolo[2,3-b][1,4]oxazine-6-carboxylic acid (PubChem CID 82377501) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 1-acetyl-3-cyclopropyl-3,5-dihydro-2H-pyrrolo[2,3-b][1,4]oxazine-6-carboxylic acid.

Molecular Properties

Compound Name1-acetyl-3-cyclopropyl-3,5-dihydro-2H-pyrrolo[2,3-b][1,4]oxazine-6-carboxylic acid
PubChem CID82377501
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name1-acetyl-3-cyclopropyl-3,5-dihydro-2H-pyrrolo[2,3-b][1,4]oxazine-6-carboxylic acid
SMILESCC(=O)N1CC(C2CC2)Oc2[nH]c(C(=O)O)cc21
InChIInChI=1S/C12H14N2O4/c1-6(15)14-5-10(7-2-3-7)18-11-9(14)4-8(13-11)12(16)17/h4,7,10,13H,2-3,5H2,1H3,(H,16,17)
InChIKeyJHGAFNOYDZEHPF-UHFFFAOYSA-N
XLogP1.24
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-acetyl-3-cyclopropyl-3,5-dihydro-2H-pyrrolo[2,3-b][1,4]oxazine-6-carboxylic acid with MolForge

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Related Compounds

3-[(dimethylamino)methyl]-1-methyl-3,5-dihydro-2H-pyrrolo[2,3-b][1,4]oxazine-6-carboxylic acid
CID 82377464
3-cyclopropyl-2-oxo-1,5-dihydropyrrolo[2,3-b][1,4]oxazine-6-carboxylic acid
CID 82377367
1-(3-cyclopropyl-3,4-dihydro-2H-furo[2,3-b]pyrazin-1-yl)ethanone
CID 82377248
(2R)-4-acetyl-N-(1-methylsulfonylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 51934193
1-acetyl-3-propan-2-yl-2,3-dihydrofuro[2,3-b][1,4]oxazine-6-carboxylic acid
CID 82376964
1-(2,7b-dihydro-1aH-oxireno[2,3-c]quinolin-3-yl)ethanone
CID 87624738
1-(3-cyclohexyl-3,4-dihydro-2H-furo[3,4-b]pyrazin-1-yl)ethanone
CID 82377257
1-[(2R)-2-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 41023235
1-[(2S)-2-(2,3-dihydroindole-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 8900102
4-methyl-2-propan-2-yl-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carboxylic acid
CID 82377471
1-acetyl-7-fluoro-3-methyl-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 144701720
4-(4-acetylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid
CID 29034568

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-3-cyclopropyl-3,5-dihydro-2H-pyrrolo[2,3-b][1,4]oxazine-6-carboxylic acid?
The IUPAC name of 1-acetyl-3-cyclopropyl-3,5-dihydro-2H-pyrrolo[2,3-b][1,4]oxazine-6-carboxylic acid (CID 82377501) is 1-acetyl-3-cyclopropyl-3,5-dihydro-2H-pyrrolo[2,3-b][1,4]oxazine-6-carboxylic acid.
What is the SMILES notation for 1-acetyl-3-cyclopropyl-3,5-dihydro-2H-pyrrolo[2,3-b][1,4]oxazine-6-carboxylic acid?
The canonical SMILES for 1-acetyl-3-cyclopropyl-3,5-dihydro-2H-pyrrolo[2,3-b][1,4]oxazine-6-carboxylic acid is CC(=O)N1CC(C2CC2)Oc2[nH]c(C(=O)O)cc21.
What is the InChIKey of 1-acetyl-3-cyclopropyl-3,5-dihydro-2H-pyrrolo[2,3-b][1,4]oxazine-6-carboxylic acid?
The InChIKey is JHGAFNOYDZEHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-6(15)14-5-10(7-2-3-7)18-11-9(14)4-8(13-11)12(16)17/h4,7,10,13H,2-3,5H2,1H3,(H,16,17).
What are the key properties of 1-acetyl-3-cyclopropyl-3,5-dihydro-2H-pyrrolo[2,3-b][1,4]oxazine-6-carboxylic acid?
1-acetyl-3-cyclopropyl-3,5-dihydro-2H-pyrrolo[2,3-b][1,4]oxazine-6-carboxylic acid has a molecular weight of 250.25 g/mol, XLogP of 1.24, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-3-cyclopropyl-3,5-dihydro-2H-pyrrolo[2,3-b][1,4]oxazine-6-carboxylic acid is sourced from PubChem (CID 82377501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).