2-[1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl(methyl)amino]acetic acid

C13H23NO2 — CID 70377605

IUPAC2-[1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl(methyl)amino]acetic acid
SMILESCN(CC(=O)O)C1CCCC2CCCCC21
InChIInChI=1S/C13H23NO2/c1-14(9-13(15)16)12-8-4-6-10-5-2-3-7-11(10)12/h10-12H,2-9H2,1H3,(H,15,16)
InChIKeyYBVVKPPYCAACFZ-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.36
Rot. Bonds3

About 2-[1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl(methyl)amino]acetic acid

2-[1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl(methyl)amino]acetic acid (PubChem CID 70377605) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 2-[1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl(methyl)amino]acetic acid.

Molecular Properties

Compound Name2-[1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl(methyl)amino]acetic acid
PubChem CID70377605
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name2-[1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl(methyl)amino]acetic acid
SMILESCN(CC(=O)O)C1CCCC2CCCCC21
InChIInChI=1S/C13H23NO2/c1-14(9-13(15)16)12-8-4-6-10-5-2-3-7-11(10)12/h10-12H,2-9H2,1H3,(H,15,16)
InChIKeyYBVVKPPYCAACFZ-UHFFFAOYSA-N
XLogP2.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl(methyl)amino]acetic acid?
The IUPAC name of 2-[1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl(methyl)amino]acetic acid (CID 70377605) is 2-[1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl(methyl)amino]acetic acid.
What is the SMILES notation for 2-[1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl(methyl)amino]acetic acid?
The canonical SMILES for 2-[1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl(methyl)amino]acetic acid is CN(CC(=O)O)C1CCCC2CCCCC21.
What is the InChIKey of 2-[1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl(methyl)amino]acetic acid?
The InChIKey is YBVVKPPYCAACFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-14(9-13(15)16)12-8-4-6-10-5-2-3-7-11(10)12/h10-12H,2-9H2,1H3,(H,15,16).
What are the key properties of 2-[1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl(methyl)amino]acetic acid?
2-[1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl(methyl)amino]acetic acid has a molecular weight of 225.33 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl(methyl)amino]acetic acid is sourced from PubChem (CID 70377605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).