4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminobutanoic acid

C12H22N2O2 — CID 82750702

IUPAC4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminobutanoic acid
SMILESNC(CCN1CCC2CCCCC21)C(=O)O
InChIInChI=1S/C12H22N2O2/c13-10(12(15)16)6-8-14-7-5-9-3-1-2-4-11(9)14/h9-11H,1-8,13H2,(H,15,16)
InChIKeyMTLFCXTYWTWYHW-UHFFFAOYSA-N
MW226.32 g/mol
LogP1.05
Rot. Bonds4

About 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminobutanoic acid

4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminobutanoic acid (PubChem CID 82750702) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminobutanoic acid.

Molecular Properties

Compound Name4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminobutanoic acid
PubChem CID82750702
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminobutanoic acid
SMILESNC(CCN1CCC2CCCCC21)C(=O)O
InChIInChI=1S/C12H22N2O2/c13-10(12(15)16)6-8-14-7-5-9-3-1-2-4-11(9)14/h9-11H,1-8,13H2,(H,15,16)
InChIKeyMTLFCXTYWTWYHW-UHFFFAOYSA-N
XLogP1.05
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-6-[3-[(2R)-1-[(5S)-5-amino-5-carboxypentyl]piperidin-2-yl]piperidin-1-ium-1-yl]hexanoic acid
CID 163179955
2-amino-4-(2-ethylpiperidin-1-yl)butanoic acid
CID 63028622
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(methylamino)butanamide
CID 63053002
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-2-amine
CID 102725969
ethyl 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminopropanoate
CID 82749801
4-[2-[(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethyl]morpholine
CID 128917741
ethyl 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propanoate
CID 78989273
3-[(2S)-2-cyclohexylpyrrolidin-1-yl]propanoic acid
CID 42576565
methyl 4-(2-cyclopentylpyrrolidin-1-yl)-2-(methylamino)butanoate
CID 63055166
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]hexan-3-amine
CID 102726915
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(methylamino)butanenitrile
CID 82750370
methyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(propan-2-ylamino)butanoate
CID 65324968

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminobutanoic acid?
The IUPAC name of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminobutanoic acid (CID 82750702) is 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminobutanoic acid.
What is the SMILES notation for 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminobutanoic acid?
The canonical SMILES for 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminobutanoic acid is NC(CCN1CCC2CCCCC21)C(=O)O.
What is the InChIKey of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminobutanoic acid?
The InChIKey is MTLFCXTYWTWYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c13-10(12(15)16)6-8-14-7-5-9-3-1-2-4-11(9)14/h9-11H,1-8,13H2,(H,15,16).
What are the key properties of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminobutanoic acid?
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminobutanoic acid has a molecular weight of 226.32 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminobutanoic acid is sourced from PubChem (CID 82750702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).