2-[(3aR,7aS)-2-(methylaminomethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-yl]acetic acid

C13H23NO2 — CID 71211585

IUPAC2-[(3aR,7aS)-2-(methylaminomethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-yl]acetic acid
SMILESCNCC1(CC(=O)O)C[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C13H23NO2/c1-14-9-13(8-12(15)16)6-10-4-2-3-5-11(10)7-13/h10-11,14H,2-9H2,1H3,(H,15,16)/t10-,11+,13?
InChIKeyNHYDOWZXKDUEFB-QYJAPNMZSA-N
MW225.33 g/mol
LogP2.27
Rot. Bonds4

About 2-[(3aR,7aS)-2-(methylaminomethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-yl]acetic acid

2-[(3aR,7aS)-2-(methylaminomethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-yl]acetic acid (PubChem CID 71211585) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 2-[(3aR,7aS)-2-(methylaminomethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(3aR,7aS)-2-(methylaminomethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-yl]acetic acid
PubChem CID71211585
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name2-[(3aR,7aS)-2-(methylaminomethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-yl]acetic acid
SMILESCNCC1(CC(=O)O)C[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C13H23NO2/c1-14-9-13(8-12(15)16)6-10-4-2-3-5-11(10)7-13/h10-11,14H,2-9H2,1H3,(H,15,16)/t10-,11+,13?
InChIKeyNHYDOWZXKDUEFB-QYJAPNMZSA-N
XLogP2.27
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[(3aR,7aS)-2-(methylaminomethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-yl]acetic acid with MolForge

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Related Compounds

2-[1-(carboxymethyl)-4-cyclohexylcyclohexyl]acetic acid
CID 71401425
2-[1-[(cycloheptanecarbonylamino)methyl]cyclobutyl]acetic acid
CID 81164488
2-[1-[(cyclohexanecarbonylamino)methyl]cyclobutyl]acetic acid
CID 81164623
2-[(1S,3S,6R)-3-(aminomethyl)-3-bicyclo[4.2.0]octanyl]acetic acid
CID 57438053
2-[3-(aminomethyl)-3-bicyclo[3.1.0]hexanyl]acetic acid
CID 11557357
2-[1-[[(2,2-dimethylcyclopropanecarbonyl)amino]methyl]cyclobutyl]acetic acid
CID 107000485
2-[1-[[(2-cycloheptylacetyl)amino]methyl]cyclobutyl]acetic acid
CID 114457209
2-[1-[[[cyclopentyl(ethyl)carbamoyl]amino]methyl]cyclobutyl]acetic acid
CID 81163144
2-[(6S,7R)-7-(aminomethyl)-7-bicyclo[4.2.0]octanyl]acetic acid
CID 142181198
2-[1-[(cyclohexylcarbamoylamino)methyl]cyclobutyl]acetic acid
CID 81164862
2-[(5S)-1-(butylaminomethyl)-3,5-dimethylcyclohexyl]acetic acid
CID 70185846
2-[1-[[[(3S)-piperidine-3-carbonyl]amino]methyl]cyclobutyl]acetic acid
CID 81161187

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7aS)-2-(methylaminomethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-yl]acetic acid?
The IUPAC name of 2-[(3aR,7aS)-2-(methylaminomethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-yl]acetic acid (CID 71211585) is 2-[(3aR,7aS)-2-(methylaminomethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-yl]acetic acid.
What is the SMILES notation for 2-[(3aR,7aS)-2-(methylaminomethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-yl]acetic acid?
The canonical SMILES for 2-[(3aR,7aS)-2-(methylaminomethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-yl]acetic acid is CNCC1(CC(=O)O)C[C@H]2CCCC[C@H]2C1.
What is the InChIKey of 2-[(3aR,7aS)-2-(methylaminomethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-yl]acetic acid?
The InChIKey is NHYDOWZXKDUEFB-QYJAPNMZSA-N. The full InChI is InChI=1S/C13H23NO2/c1-14-9-13(8-12(15)16)6-10-4-2-3-5-11(10)7-13/h10-11,14H,2-9H2,1H3,(H,15,16)/t10-,11+,13?.
What are the key properties of 2-[(3aR,7aS)-2-(methylaminomethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-yl]acetic acid?
2-[(3aR,7aS)-2-(methylaminomethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-yl]acetic acid has a molecular weight of 225.33 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7aS)-2-(methylaminomethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-yl]acetic acid is sourced from PubChem (CID 71211585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).