2-ethyl-2-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]butanoic acid

C16H30N2O2 — CID 81200453

IUPAC2-ethyl-2-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]butanoic acid
SMILESCCC(CC)(CN1CCC2C(CCCN2C)C1)C(=O)O
InChIInChI=1S/C16H30N2O2/c1-4-16(5-2,15(19)20)12-18-10-8-14-13(11-18)7-6-9-17(14)3/h13-14H,4-12H2,1-3H3,(H,19,20)
InChIKeyRPPPQPYGBJVMHD-UHFFFAOYSA-N
MW282.43 g/mol
LogP2.29
Rot. Bonds5

About 2-ethyl-2-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]butanoic acid

2-ethyl-2-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]butanoic acid (PubChem CID 81200453) has the molecular formula C16H30N2O2 and a molecular weight of 282.43 g/mol. Its IUPAC name is 2-ethyl-2-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]butanoic acid
PubChem CID81200453
Molecular FormulaC16H30N2O2
Molecular Weight282.43 g/mol
Exact Mass282.23
IUPAC Name2-ethyl-2-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]butanoic acid
SMILESCCC(CC)(CN1CCC2C(CCCN2C)C1)C(=O)O
InChIInChI=1S/C16H30N2O2/c1-4-16(5-2,15(19)20)12-18-10-8-14-13(11-18)7-6-9-17(14)3/h13-14H,4-12H2,1-3H3,(H,19,20)
InChIKeyRPPPQPYGBJVMHD-UHFFFAOYSA-N
XLogP2.29
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-ethyl-2-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]butanoic acid with MolForge

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Related Compounds

2-amino-2-cyclopropyl-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoic acid
CID 81199839
2,2-dimethyl-6-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)hexanoic acid
CID 106714107
ethyl 2-amino-2-methyl-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoate
CID 81199412
2-ethyl-2-[(3-methylpiperidin-1-yl)methyl]butanoic acid
CID 62271358
5-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pentanoic acid
CID 81200094
N,2-dimethyl-2-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]butan-1-amine
CID 81200343
2-methyl-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoic acid
CID 81198905
2-(aminomethyl)-2-ethyl-1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butan-1-one
CID 81196545
N-ethyl-2-methyl-2-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]butan-1-amine
CID 81200539
3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanamide
CID 81198649
2-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]-2-propylpentane-1-thiol
CID 81195715
2-[(2-cyclopentylpyrrolidin-1-yl)methyl]-2-ethylbutanoic acid
CID 62270681

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]butanoic acid (CID 81200453) is 2-ethyl-2-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]butanoic acid is CCC(CC)(CN1CCC2C(CCCN2C)C1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]butanoic acid?
The InChIKey is RPPPQPYGBJVMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2/c1-4-16(5-2,15(19)20)12-18-10-8-14-13(11-18)7-6-9-17(14)3/h13-14H,4-12H2,1-3H3,(H,19,20).
What are the key properties of 2-ethyl-2-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]butanoic acid?
2-ethyl-2-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]butanoic acid has a molecular weight of 282.43 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]butanoic acid is sourced from PubChem (CID 81200453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).