methyl 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-bromopropanoate

C11H18BrNO3 — CID 81100260

IUPACmethyl 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-bromopropanoate
SMILESCOC(=O)C(Br)CN1CCOC2CCCC21
InChIInChI=1S/C11H18BrNO3/c1-15-11(14)8(12)7-13-5-6-16-10-4-2-3-9(10)13/h8-10H,2-7H2,1H3
InChIKeyYELNZZACDBHXAL-UHFFFAOYSA-N
MW292.17 g/mol
LogP1.18
Rot. Bonds3

About methyl 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-bromopropanoate

methyl 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-bromopropanoate (PubChem CID 81100260) has the molecular formula C11H18BrNO3 and a molecular weight of 292.17 g/mol. Its IUPAC name is methyl 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-bromopropanoate.

Molecular Properties

Compound Namemethyl 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-bromopropanoate
PubChem CID81100260
Molecular FormulaC11H18BrNO3
Molecular Weight292.17 g/mol
Exact Mass291.05
IUPAC Namemethyl 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-bromopropanoate
SMILESCOC(=O)C(Br)CN1CCOC2CCCC21
InChIInChI=1S/C11H18BrNO3/c1-15-11(14)8(12)7-13-5-6-16-10-4-2-3-9(10)13/h8-10H,2-7H2,1H3
InChIKeyYELNZZACDBHXAL-UHFFFAOYSA-N
XLogP1.18
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.17
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-bromopropanoate 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-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-methylpropanehydrazide
CID 63585088
(4aR,7aS)-4-(2,2-difluoroethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 131038084
3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-N'-hydroxy-2-methylpropanimidamide
CID 76917377
methyl 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-methylbutanoate
CID 79407124
ethyl 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)propanoate
CID 61370843
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)butan-2-one
CID 62039938
1-(2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl)propan-2-amine
CID 131201727
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3-methylbutan-1-amine
CID 65232654
ethyl 2-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]acetate
CID 124670169
methyl 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-methylpropanoate
CID 65320590
methyl 4-[(2R)-3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-hydroxypropoxy]benzoate
CID 94391444
2-[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)phenyl]acetohydrazide
CID 105351843

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-bromopropanoate?
The IUPAC name of methyl 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-bromopropanoate (CID 81100260) is methyl 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-bromopropanoate.
What is the SMILES notation for methyl 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-bromopropanoate?
The canonical SMILES for methyl 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-bromopropanoate is COC(=O)C(Br)CN1CCOC2CCCC21.
What is the InChIKey of methyl 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-bromopropanoate?
The InChIKey is YELNZZACDBHXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrNO3/c1-15-11(14)8(12)7-13-5-6-16-10-4-2-3-9(10)13/h8-10H,2-7H2,1H3.
What are the key properties of methyl 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-bromopropanoate?
methyl 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-bromopropanoate has a molecular weight of 292.17 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-bromopropanoate is sourced from PubChem (CID 81100260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).