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

C16H32N2O — CID 139362777

IUPAC(4aR,7aR)-4-(4-methylnonan-4-yl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
SMILESCCCCCC(C)(CCC)N1CCO[C@@H]2CNC[C@H]21
InChIInChI=1S/C16H32N2O/c1-4-6-7-9-16(3,8-5-2)18-10-11-19-15-13-17-12-14(15)18/h14-15,17H,4-13H2,1-3H3/t14-,15-,16?/m1/s1
InChIKeyMRYQAJJXDIYSHQ-YGFGXBMJSA-N
MW268.44 g/mol
LogP2.80
Rot. Bonds7

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

(4aR,7aR)-4-(4-methylnonan-4-yl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine (PubChem CID 139362777) has the molecular formula C16H32N2O and a molecular weight of 268.44 g/mol. Its IUPAC name is (4aR,7aR)-4-(4-methylnonan-4-yl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name(4aR,7aR)-4-(4-methylnonan-4-yl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
PubChem CID139362777
Molecular FormulaC16H32N2O
Molecular Weight268.44 g/mol
Exact Mass268.25
IUPAC Name(4aR,7aR)-4-(4-methylnonan-4-yl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
SMILESCCCCCC(C)(CCC)N1CCO[C@@H]2CNC[C@H]21
InChIInChI=1S/C16H32N2O/c1-4-6-7-9-16(3,8-5-2)18-10-11-19-15-13-17-12-14(15)18/h14-15,17H,4-13H2,1-3H3/t14-,15-,16?/m1/s1
InChIKeyMRYQAJJXDIYSHQ-YGFGXBMJSA-N
XLogP2.80
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.44
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (4aR,7aR)-4-(4-methylnonan-4-yl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(6-methylundecan-6-yl)imidazolidin-4-amine
CID 170307896
tert-butyl (4aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-4-carboxylate
CID 155619765
(4aR,7aR)-4-(2-methylbutyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
CID 130608552
1-(7-methyltetradecan-7-yl)-1,3-diazetidine
CID 139436879
(4aS,8aS)-4-butyl-2,3,4a,5,6,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine
CID 176925201
4-(1-methoxypropan-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
CID 130892172
1-(6-methyldodecan-6-yl)pyrrolidin-2-amine
CID 170325114
2-methyl-2-(2-methylmorpholin-4-yl)nonan-1-amine
CID 43130140
4-but-3-enyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride
CID 131107710
(4aR,7aS)-4-(cyclopropylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride
CID 130608443
1-(6-methyldodecan-6-yl)pyrazolidin-3-amine
CID 170309506
4-(cyclopropylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride
CID 131137093

Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-4-(4-methylnonan-4-yl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of (4aR,7aR)-4-(4-methylnonan-4-yl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine (CID 139362777) is (4aR,7aR)-4-(4-methylnonan-4-yl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for (4aR,7aR)-4-(4-methylnonan-4-yl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for (4aR,7aR)-4-(4-methylnonan-4-yl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine is CCCCCC(C)(CCC)N1CCO[C@@H]2CNC[C@H]21.
What is the InChIKey of (4aR,7aR)-4-(4-methylnonan-4-yl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine?
The InChIKey is MRYQAJJXDIYSHQ-YGFGXBMJSA-N. The full InChI is InChI=1S/C16H32N2O/c1-4-6-7-9-16(3,8-5-2)18-10-11-19-15-13-17-12-14(15)18/h14-15,17H,4-13H2,1-3H3/t14-,15-,16?/m1/s1.
What are the key properties of (4aR,7aR)-4-(4-methylnonan-4-yl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine?
(4aR,7aR)-4-(4-methylnonan-4-yl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine has a molecular weight of 268.44 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-4-(4-methylnonan-4-yl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 139362777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).