methyl 2-amino-1,3,3a,4,5,6,7,7a-octahydroindene-2-carboxylate

C11H19NO2 — CID 67076753

IUPACmethyl 2-amino-1,3,3a,4,5,6,7,7a-octahydroindene-2-carboxylate
SMILESCOC(=O)C1(N)CC2CCCCC2C1
InChIInChI=1S/C11H19NO2/c1-14-10(13)11(12)6-8-4-2-3-5-9(8)7-11/h8-9H,2-7,12H2,1H3
InChIKeyJGBBGKGAZBEDAC-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.46
Rot. Bonds1

About methyl 2-amino-1,3,3a,4,5,6,7,7a-octahydroindene-2-carboxylate

methyl 2-amino-1,3,3a,4,5,6,7,7a-octahydroindene-2-carboxylate (PubChem CID 67076753) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is methyl 2-amino-1,3,3a,4,5,6,7,7a-octahydroindene-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-1,3,3a,4,5,6,7,7a-octahydroindene-2-carboxylate
PubChem CID67076753
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Namemethyl 2-amino-1,3,3a,4,5,6,7,7a-octahydroindene-2-carboxylate
SMILESCOC(=O)C1(N)CC2CCCCC2C1
InChIInChI=1S/C11H19NO2/c1-14-10(13)11(12)6-8-4-2-3-5-9(8)7-11/h8-9H,2-7,12H2,1H3
InChIKeyJGBBGKGAZBEDAC-UHFFFAOYSA-N
XLogP1.46
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-1,3,3a,4,5,6,7,7a-octahydroindene-2-carboxylate?
The IUPAC name of methyl 2-amino-1,3,3a,4,5,6,7,7a-octahydroindene-2-carboxylate (CID 67076753) is methyl 2-amino-1,3,3a,4,5,6,7,7a-octahydroindene-2-carboxylate.
What is the SMILES notation for methyl 2-amino-1,3,3a,4,5,6,7,7a-octahydroindene-2-carboxylate?
The canonical SMILES for methyl 2-amino-1,3,3a,4,5,6,7,7a-octahydroindene-2-carboxylate is COC(=O)C1(N)CC2CCCCC2C1.
What is the InChIKey of methyl 2-amino-1,3,3a,4,5,6,7,7a-octahydroindene-2-carboxylate?
The InChIKey is JGBBGKGAZBEDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-14-10(13)11(12)6-8-4-2-3-5-9(8)7-11/h8-9H,2-7,12H2,1H3.
What are the key properties of methyl 2-amino-1,3,3a,4,5,6,7,7a-octahydroindene-2-carboxylate?
methyl 2-amino-1,3,3a,4,5,6,7,7a-octahydroindene-2-carboxylate has a molecular weight of 197.28 g/mol, XLogP of 1.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-1,3,3a,4,5,6,7,7a-octahydroindene-2-carboxylate is sourced from PubChem (CID 67076753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).