methyl (3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3-carboxylate

C9H15NO3 — CID 98041438

IUPACmethyl (3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN2CCC[C@@H]2CO1
InChIInChI=1S/C9H15NO3/c1-12-9(11)8-5-10-4-2-3-7(10)6-13-8/h7-8H,2-6H2,1H3/t7-,8+/m1/s1
InChIKeyBTQWSGIBAROLHY-SFYZADRCSA-N
MW185.22 g/mol
LogP0.02
Rot. Bonds1

About methyl (3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3-carboxylate

methyl (3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3-carboxylate (PubChem CID 98041438) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is methyl (3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3-carboxylate
PubChem CID98041438
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Namemethyl (3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN2CCC[C@@H]2CO1
InChIInChI=1S/C9H15NO3/c1-12-9(11)8-5-10-4-2-3-7(10)6-13-8/h7-8H,2-6H2,1H3/t7-,8+/m1/s1
InChIKeyBTQWSGIBAROLHY-SFYZADRCSA-N
XLogP0.02
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3-carboxylate with MolForge

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Related Compounds

3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3-carbohydrazide
CID 86812194
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)hexan-1-one
CID 79087739
methyl 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)azetidine-2-carboxylate
CID 112581577
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(3,5-dimethylcyclohexyl)methanone
CID 79087837
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-methylbutan-1-one
CID 79446491
methyl 1-(oxolan-3-yl)piperidine-3-carboxylate
CID 115536991
N'-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3-carboximidamide
CID 126972516
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-3-(4-methoxyphenyl)propan-1-one
CID 79094029
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2,5-dimethylphenyl)methanone
CID 79078218
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(3-fluoro-5-methylphenyl)methanone
CID 79704810
N'-amino-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3-carboximidamide
CID 126972517
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5,5,5-trifluoropentan-1-one
CID 113326855

Frequently Asked Questions

What is the IUPAC name of methyl (3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3-carboxylate?
The IUPAC name of methyl (3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3-carboxylate (CID 98041438) is methyl (3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3-carboxylate.
What is the SMILES notation for methyl (3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3-carboxylate?
The canonical SMILES for methyl (3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3-carboxylate is COC(=O)[C@@H]1CN2CCC[C@@H]2CO1.
What is the InChIKey of methyl (3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3-carboxylate?
The InChIKey is BTQWSGIBAROLHY-SFYZADRCSA-N. The full InChI is InChI=1S/C9H15NO3/c1-12-9(11)8-5-10-4-2-3-7(10)6-13-8/h7-8H,2-6H2,1H3/t7-,8+/m1/s1.
What are the key properties of methyl (3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3-carboxylate?
methyl (3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3-carboxylate has a molecular weight of 185.22 g/mol, XLogP of 0.02, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3-carboxylate is sourced from PubChem (CID 98041438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).