ethyl 2-amino-2-methyl-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoate

C15H29N3O2 — CID 81199412

IUPACethyl 2-amino-2-methyl-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoate
SMILESCCOC(=O)C(C)(N)CN1CCC2C(CCCN2C)C1
InChIInChI=1S/C15H29N3O2/c1-4-20-14(19)15(2,16)11-18-9-7-13-12(10-18)6-5-8-17(13)3/h12-13H,4-11,16H2,1-3H3
InChIKeyLPKOHLKETPAVCL-UHFFFAOYSA-N
MW283.42 g/mol
LogP0.68
Rot. Bonds4

About ethyl 2-amino-2-methyl-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoate

ethyl 2-amino-2-methyl-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoate (PubChem CID 81199412) has the molecular formula C15H29N3O2 and a molecular weight of 283.42 g/mol. Its IUPAC name is ethyl 2-amino-2-methyl-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-amino-2-methyl-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoate
PubChem CID81199412
Molecular FormulaC15H29N3O2
Molecular Weight283.42 g/mol
Exact Mass283.23
IUPAC Nameethyl 2-amino-2-methyl-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoate
SMILESCCOC(=O)C(C)(N)CN1CCC2C(CCCN2C)C1
InChIInChI=1S/C15H29N3O2/c1-4-20-14(19)15(2,16)11-18-9-7-13-12(10-18)6-5-8-17(13)3/h12-13H,4-11,16H2,1-3H3
InChIKeyLPKOHLKETPAVCL-UHFFFAOYSA-N
XLogP0.68
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-ethyl-2-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]butanoic acid
CID 81200453
ethyl 2-amino-3-(3-methoxypyrrolidin-1-yl)-2-methylpropanoate
CID 103538027
ethyl 3-hydroxy-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butanoate
CID 82770662
2-methyl-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butan-2-amine
CID 81200290
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
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
1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-phenylpropan-2-amine
CID 81199527
ethyl 4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-4-oxobutanoate
CID 81196697
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
2-ethoxy-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propan-1-amine
CID 81198469

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-2-methyl-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoate?
The IUPAC name of 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) is ethyl 2-amino-2-methyl-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoate.
What is the SMILES notation for ethyl 2-amino-2-methyl-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoate?
The canonical SMILES for ethyl 2-amino-2-methyl-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoate is CCOC(=O)C(C)(N)CN1CCC2C(CCCN2C)C1.
What is the InChIKey of ethyl 2-amino-2-methyl-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoate?
The InChIKey is LPKOHLKETPAVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O2/c1-4-20-14(19)15(2,16)11-18-9-7-13-12(10-18)6-5-8-17(13)3/h12-13H,4-11,16H2,1-3H3.
What are the key properties of ethyl 2-amino-2-methyl-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoate?
ethyl 2-amino-2-methyl-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoate has a molecular weight of 283.42 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-2-methyl-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoate is sourced from PubChem (CID 81199412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).