(4aS,7aR)-4-(furan-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine

C11H16N2O2 — CID 97377544

IUPAC(4aS,7aR)-4-(furan-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
SMILESc1cc(CN2CCO[C@@H]3CNC[C@@H]32)co1
InChIInChI=1S/C11H16N2O2/c1-3-14-8-9(1)7-13-2-4-15-11-6-12-5-10(11)13/h1,3,8,10-12H,2,4-7H2/t10-,11+/m0/s1
InChIKeyMSDLFZVARRXVNE-WDEREUQCSA-N
MW208.26 g/mol
LogP0.45
Rot. Bonds2

About (4aS,7aR)-4-(furan-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine

(4aS,7aR)-4-(furan-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine (PubChem CID 97377544) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is (4aS,7aR)-4-(furan-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7aR)-4-(furan-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
PubChem CID97377544
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name(4aS,7aR)-4-(furan-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
SMILESc1cc(CN2CCO[C@@H]3CNC[C@@H]32)co1
InChIInChI=1S/C11H16N2O2/c1-3-14-8-9(1)7-13-2-4-15-11-6-12-5-10(11)13/h1,3,8,10-12H,2,4-7H2/t10-,11+/m0/s1
InChIKeyMSDLFZVARRXVNE-WDEREUQCSA-N
XLogP0.45
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-4-(furan-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of (4aS,7aR)-4-(furan-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine (CID 97377544) is (4aS,7aR)-4-(furan-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for (4aS,7aR)-4-(furan-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for (4aS,7aR)-4-(furan-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine is c1cc(CN2CCO[C@@H]3CNC[C@@H]32)co1.
What is the InChIKey of (4aS,7aR)-4-(furan-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine?
The InChIKey is MSDLFZVARRXVNE-WDEREUQCSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-3-14-8-9(1)7-13-2-4-15-11-6-12-5-10(11)13/h1,3,8,10-12H,2,4-7H2/t10-,11+/m0/s1.
What are the key properties of (4aS,7aR)-4-(furan-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine?
(4aS,7aR)-4-(furan-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine has a molecular weight of 208.26 g/mol, XLogP of 0.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-4-(furan-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 97377544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).