[(2S,4aS,7aR)-4-[(2-methylpropan-2-yl)oxymethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-2-yl]methanol

C13H25NO3 — CID 175950150

IUPAC[(2S,4aS,7aR)-4-[(2-methylpropan-2-yl)oxymethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-2-yl]methanol
SMILESCC(C)(C)OCN1C[C@@H](CO)O[C@@H]2CCC[C@@H]21
InChIInChI=1S/C13H25NO3/c1-13(2,3)16-9-14-7-10(8-15)17-12-6-4-5-11(12)14/h10-12,15H,4-9H2,1-3H3/t10-,11-,12+/m0/s1
InChIKeyIYYDXOPMUKZCHJ-SDDRHHMPSA-N
MW243.35 g/mol
LogP1.37
Rot. Bonds3

About [(2S,4aS,7aR)-4-[(2-methylpropan-2-yl)oxymethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-2-yl]methanol

[(2S,4aS,7aR)-4-[(2-methylpropan-2-yl)oxymethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-2-yl]methanol (PubChem CID 175950150) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is [(2S,4aS,7aR)-4-[(2-methylpropan-2-yl)oxymethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-2-yl]methanol.

Molecular Properties

Compound Name[(2S,4aS,7aR)-4-[(2-methylpropan-2-yl)oxymethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-2-yl]methanol
PubChem CID175950150
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name[(2S,4aS,7aR)-4-[(2-methylpropan-2-yl)oxymethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-2-yl]methanol
SMILESCC(C)(C)OCN1C[C@@H](CO)O[C@@H]2CCC[C@@H]21
InChIInChI=1S/C13H25NO3/c1-13(2,3)16-9-14-7-10(8-15)17-12-6-4-5-11(12)14/h10-12,15H,4-9H2,1-3H3/t10-,11-,12+/m0/s1
InChIKeyIYYDXOPMUKZCHJ-SDDRHHMPSA-N
XLogP1.37
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S,4aS,7aR)-4-[(2-methylpropan-2-yl)oxymethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,4aS,7aR)-4-[(2-methylpropan-2-yl)oxymethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-2-yl]methanol?
The IUPAC name of [(2S,4aS,7aR)-4-[(2-methylpropan-2-yl)oxymethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-2-yl]methanol (CID 175950150) is [(2S,4aS,7aR)-4-[(2-methylpropan-2-yl)oxymethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-2-yl]methanol.
What is the SMILES notation for [(2S,4aS,7aR)-4-[(2-methylpropan-2-yl)oxymethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-2-yl]methanol?
The canonical SMILES for [(2S,4aS,7aR)-4-[(2-methylpropan-2-yl)oxymethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-2-yl]methanol is CC(C)(C)OCN1C[C@@H](CO)O[C@@H]2CCC[C@@H]21.
What is the InChIKey of [(2S,4aS,7aR)-4-[(2-methylpropan-2-yl)oxymethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-2-yl]methanol?
The InChIKey is IYYDXOPMUKZCHJ-SDDRHHMPSA-N. The full InChI is InChI=1S/C13H25NO3/c1-13(2,3)16-9-14-7-10(8-15)17-12-6-4-5-11(12)14/h10-12,15H,4-9H2,1-3H3/t10-,11-,12+/m0/s1.
What are the key properties of [(2S,4aS,7aR)-4-[(2-methylpropan-2-yl)oxymethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-2-yl]methanol?
[(2S,4aS,7aR)-4-[(2-methylpropan-2-yl)oxymethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-2-yl]methanol has a molecular weight of 243.35 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4aS,7aR)-4-[(2-methylpropan-2-yl)oxymethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-2-yl]methanol is sourced from PubChem (CID 175950150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).