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

C11H22N2O — CID 130608552

IUPAC(4aR,7aR)-4-(2-methylbutyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
SMILESCCC(C)CN1CCO[C@@H]2CNC[C@H]21
InChIInChI=1S/C11H22N2O/c1-3-9(2)8-13-4-5-14-11-7-12-6-10(11)13/h9-12H,3-8H2,1-2H3/t9?,10-,11-/m1/s1
InChIKeyHMTPUNPYVOCVAF-FHZGLPGMSA-N
MW198.31 g/mol
LogP0.71
Rot. Bonds3

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

(4aR,7aR)-4-(2-methylbutyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine (PubChem CID 130608552) has the molecular formula C11H22N2O and a molecular weight of 198.31 g/mol. Its IUPAC name is (4aR,7aR)-4-(2-methylbutyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name(4aR,7aR)-4-(2-methylbutyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
PubChem CID130608552
Molecular FormulaC11H22N2O
Molecular Weight198.31 g/mol
Exact Mass198.17
IUPAC Name(4aR,7aR)-4-(2-methylbutyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
SMILESCCC(C)CN1CCO[C@@H]2CNC[C@H]21
InChIInChI=1S/C11H22N2O/c1-3-9(2)8-13-4-5-14-11-7-12-6-10(11)13/h9-12H,3-8H2,1-2H3/t9?,10-,11-/m1/s1
InChIKeyHMTPUNPYVOCVAF-FHZGLPGMSA-N
XLogP0.71
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

rac-(4aR,7aS)-octahydropyrrolo[3,4-b]morpholine dihydrochloride
CID 57462578
rac-(4aR,7aS)-4-methyl-octahydropyrrolo(3,4-b)morpholine
CID 68019343
rac-(4aR,7aS)-6-methyl-octahydropyrrolo[3,4-b][1,4]oxazine
CID 68271608
Morpholine, 4-(4-methyl-3-pyrrolidinyl)-
CID 73994640
(7R,8AR)-7-methoxyoctahydropyrrolo[1,2-a]pyrazine
CID 90415838
(7S,8AR)-7-Methoxyoctahydropyrrolo[1,2-A]pyrazine
CID 145708507
(7S,8aS)-7-methoxy-octahydropyrrolo(1,2-a)piperazine
CID 145708566
rac-(4aR,7aS)-6-methyl-octahydropyrrolo(3,4-b)morpholine dihydrochloride
CID 155895720
(4aS,7aS)-octahydropyrrolo[3,4-b][1,4]oxazine
CID 15069982
Rel-(4aS,7aR)-octahydropyrrolo[3,4-b][1,4]oxazine
CID 9860783
Rel-(4Ar,7As)-4-Methyloctahydropyrrolo[3,4-B][1,4]Oxazine
CID 68019258
N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine
CID 71855481

Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-4-(2-methylbutyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of (4aR,7aR)-4-(2-methylbutyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine (CID 130608552) is (4aR,7aR)-4-(2-methylbutyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for (4aR,7aR)-4-(2-methylbutyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for (4aR,7aR)-4-(2-methylbutyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine is CCC(C)CN1CCO[C@@H]2CNC[C@H]21.
What is the InChIKey of (4aR,7aR)-4-(2-methylbutyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine?
The InChIKey is HMTPUNPYVOCVAF-FHZGLPGMSA-N. The full InChI is InChI=1S/C11H22N2O/c1-3-9(2)8-13-4-5-14-11-7-12-6-10(11)13/h9-12H,3-8H2,1-2H3/t9?,10-,11-/m1/s1.
What are the key properties of (4aR,7aR)-4-(2-methylbutyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine?
(4aR,7aR)-4-(2-methylbutyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine has a molecular weight of 198.31 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-4-(2-methylbutyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 130608552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).