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

C16H22N2O3 — CID 104824591

IUPACmethyl 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-6-aminobenzoate
SMILESCOC(=O)c1c(N)cccc1CN1CCOC2CCCC21
InChIInChI=1S/C16H22N2O3/c1-20-16(19)15-11(4-2-5-12(15)17)10-18-8-9-21-14-7-3-6-13(14)18/h2,4-5,13-14H,3,6-10,17H2,1H3
InChIKeyCYQIVTJJRBGANF-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.81
Rot. Bonds3

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

methyl 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-6-aminobenzoate (PubChem CID 104824591) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is methyl 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-6-aminobenzoate.

Molecular Properties

Compound Namemethyl 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-6-aminobenzoate
PubChem CID104824591
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Namemethyl 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-6-aminobenzoate
SMILESCOC(=O)c1c(N)cccc1CN1CCOC2CCCC21
InChIInChI=1S/C16H22N2O3/c1-20-16(19)15-11(4-2-5-12(15)17)10-18-8-9-21-14-7-3-6-13(14)18/h2,4-5,13-14H,3,6-10,17H2,1H3
InChIKeyCYQIVTJJRBGANF-UHFFFAOYSA-N
XLogP1.81
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-6-aminobenzoate with MolForge

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Related Compounds

methyl 2-amino-6-[(4-propan-2-ylpiperidin-1-yl)methyl]benzoate
CID 103505252
methyl 2-amino-6-[[3-(methoxymethyl)piperidin-1-yl]methyl]benzoate
CID 106585977
methyl 2-amino-6-[(5-ethyl-2-methylmorpholin-4-yl)methyl]benzoate
CID 104824362
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(2-amino-6-methoxyphenyl)methanone
CID 81421142
[3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-fluorophenyl]methanamine
CID 107113319
methyl 2-amino-6-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoate
CID 104824669
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-6-aminobenzoic acid
CID 104824402
methyl 2-amino-6-[[cyclopentyl(methyl)amino]methyl]benzoate
CID 104824299
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-6-fluorophenol
CID 112616240
2-[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)phenyl]acetohydrazide
CID 105351843
methyl 2-amino-6-[[cycloheptyl(methyl)amino]methyl]benzoate
CID 104824398
2-[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)propyl]aniline
CID 107274411

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-6-aminobenzoate?
The IUPAC name of methyl 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-6-aminobenzoate (CID 104824591) is methyl 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-6-aminobenzoate.
What is the SMILES notation for methyl 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-6-aminobenzoate?
The canonical SMILES for methyl 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-6-aminobenzoate is COC(=O)c1c(N)cccc1CN1CCOC2CCCC21.
What is the InChIKey of methyl 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-6-aminobenzoate?
The InChIKey is CYQIVTJJRBGANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-20-16(19)15-11(4-2-5-12(15)17)10-18-8-9-21-14-7-3-6-13(14)18/h2,4-5,13-14H,3,6-10,17H2,1H3.
What are the key properties of methyl 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-6-aminobenzoate?
methyl 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-6-aminobenzoate has a molecular weight of 290.36 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-6-aminobenzoate is sourced from PubChem (CID 104824591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).