(4aR,7aR)-4-(cyclopropylmethyl)-6-(thiophen-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

C15H20N2O2S — CID 97377348

IUPAC(4aR,7aR)-4-(cyclopropylmethyl)-6-(thiophen-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@@H]2CN(Cc3cccs3)C[C@H]2N1CC1CC1
InChIInChI=1S/C15H20N2O2S/c18-15-10-19-14-9-16(7-12-2-1-5-20-12)8-13(14)17(15)6-11-3-4-11/h1-2,5,11,13-14H,3-4,6-10H2/t13-,14-/m1/s1
InChIKeyTXVAXWGRHKKKCU-ZIAGYGMSSA-N
MW292.40 g/mol
LogP1.57
Rot. Bonds4

About (4aR,7aR)-4-(cyclopropylmethyl)-6-(thiophen-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

(4aR,7aR)-4-(cyclopropylmethyl)-6-(thiophen-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 97377348) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is (4aR,7aR)-4-(cyclopropylmethyl)-6-(thiophen-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aR)-4-(cyclopropylmethyl)-6-(thiophen-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID97377348
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Name(4aR,7aR)-4-(cyclopropylmethyl)-6-(thiophen-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@@H]2CN(Cc3cccs3)C[C@H]2N1CC1CC1
InChIInChI=1S/C15H20N2O2S/c18-15-10-19-14-9-16(7-12-2-1-5-20-12)8-13(14)17(15)6-11-3-4-11/h1-2,5,11,13-14H,3-4,6-10H2/t13-,14-/m1/s1
InChIKeyTXVAXWGRHKKKCU-ZIAGYGMSSA-N
XLogP1.57
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aR,7aR)-4-(cyclopropylmethyl)-6-(thiophen-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one with MolForge

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Related Compounds

1-[(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-2-ylethanone
CID 97402775
N-[(3R,3aR,7aR)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide
CID 97460409
[(4aR,7aS)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-2-ylmethanone
CID 97508947
(4aR,7aR)-4-(cyclopropylmethyl)-6-(thiophen-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid
CID 127023171
(5S)-2-[(5-ethylthiophen-2-yl)methyl]-9-methyl-6-oxa-2,9-diazaspiro[4.5]decan-8-one
CID 129608857
3-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]-1-morpholin-4-ylpropan-1-one
CID 128972603
N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,4-dimethylmorpholine-2-carboxamide
CID 128974621
2-(cyclopropylmethoxy)-N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]propanamide
CID 128993965
(2S)-N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,4-dimethylmorpholine-2-carboxamide
CID 129336101
(2R)-N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,4-dimethylmorpholine-2-carboxamide
CID 129336102
(2S)-2-(cyclopropylmethoxy)-N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]propanamide
CID 129536676
(2R)-2-(cyclopropylmethoxy)-N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]propanamide
CID 129536677

Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-4-(cyclopropylmethyl)-6-(thiophen-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aR)-4-(cyclopropylmethyl)-6-(thiophen-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 97377348) is (4aR,7aR)-4-(cyclopropylmethyl)-6-(thiophen-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aR)-4-(cyclopropylmethyl)-6-(thiophen-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aR)-4-(cyclopropylmethyl)-6-(thiophen-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is O=C1CO[C@@H]2CN(Cc3cccs3)C[C@H]2N1CC1CC1.
What is the InChIKey of (4aR,7aR)-4-(cyclopropylmethyl)-6-(thiophen-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is TXVAXWGRHKKKCU-ZIAGYGMSSA-N. The full InChI is InChI=1S/C15H20N2O2S/c18-15-10-19-14-9-16(7-12-2-1-5-20-12)8-13(14)17(15)6-11-3-4-11/h1-2,5,11,13-14H,3-4,6-10H2/t13-,14-/m1/s1.
What are the key properties of (4aR,7aR)-4-(cyclopropylmethyl)-6-(thiophen-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aR)-4-(cyclopropylmethyl)-6-(thiophen-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 292.40 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-4-(cyclopropylmethyl)-6-(thiophen-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 97377348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).