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

C13H23BrN2O2 — CID 81199531

IUPACmethyl 2-bromo-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoate
SMILESCOC(=O)C(Br)CN1CCC2C(CCCN2C)C1
InChIInChI=1S/C13H23BrN2O2/c1-15-6-3-4-10-8-16(7-5-12(10)15)9-11(14)13(17)18-2/h10-12H,3-9H2,1-2H3
InChIKeyRLRCEYVCVBGPDI-UHFFFAOYSA-N
MW319.24 g/mol
LogP1.34
Rot. Bonds3

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

methyl 2-bromo-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoate (PubChem CID 81199531) has the molecular formula C13H23BrN2O2 and a molecular weight of 319.24 g/mol. Its IUPAC name is methyl 2-bromo-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoate
PubChem CID81199531
Molecular FormulaC13H23BrN2O2
Molecular Weight319.24 g/mol
Exact Mass318.09
IUPAC Namemethyl 2-bromo-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoate
SMILESCOC(=O)C(Br)CN1CCC2C(CCCN2C)C1
InChIInChI=1S/C13H23BrN2O2/c1-15-6-3-4-10-8-16(7-5-12(10)15)9-11(14)13(17)18-2/h10-12H,3-9H2,1-2H3
InChIKeyRLRCEYVCVBGPDI-UHFFFAOYSA-N
XLogP1.34
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.24
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze methyl 2-bromo-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoate with MolForge

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Related Compounds

methyl 2-acetamido-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoate
CID 81199790
2-methyl-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoic acid
CID 81198905
methyl 2-bromo-3-(3-hydroxypiperidin-1-yl)propanoate
CID 81100552
ethyl 3-hydroxy-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butanoate
CID 82770662
2-ethoxy-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propan-1-amine
CID 81198469
3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanamide
CID 81198649
methyl 2-bromo-3-(3-piperidin-1-ylpyrrolidin-1-yl)propanoate
CID 81100758
1-(2-methoxyethylamino)-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propan-2-ol
CID 115475490
1-cyclopentyl-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propan-2-ol
CID 103160150
methyl 2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)hexanoate
CID 115722973
5-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pentan-2-ol
CID 81198653
methyl 3-(azepan-1-yl)-2-bromopropanoate
CID 81099899

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoate?
The IUPAC name of methyl 2-bromo-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoate (CID 81199531) is methyl 2-bromo-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoate.
What is the SMILES notation for methyl 2-bromo-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoate?
The canonical SMILES for methyl 2-bromo-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoate is COC(=O)C(Br)CN1CCC2C(CCCN2C)C1.
What is the InChIKey of methyl 2-bromo-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoate?
The InChIKey is RLRCEYVCVBGPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrN2O2/c1-15-6-3-4-10-8-16(7-5-12(10)15)9-11(14)13(17)18-2/h10-12H,3-9H2,1-2H3.
What are the key properties of methyl 2-bromo-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoate?
methyl 2-bromo-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoate has a molecular weight of 319.24 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoate is sourced from PubChem (CID 81199531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).