1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl 2-imino-3-methylbutanoate

C15H25NO2 — CID 163687939

IUPAC1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl 2-imino-3-methylbutanoate
SMILES[H]/N=C(/C(=O)OC1CCCC2CCCCC21)C(C)C
InChIInChI=1S/C15H25NO2/c1-10(2)14(16)15(17)18-13-9-5-7-11-6-3-4-8-12(11)13/h10-13,16H,3-9H2,1-2H3/b16-14+
InChIKeyJQMGWYHYPVLYHM-JQIJEIRASA-N
MW251.37 g/mol
LogP3.56
Rot. Bonds3

About 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl 2-imino-3-methylbutanoate

1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl 2-imino-3-methylbutanoate (PubChem CID 163687939) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl 2-imino-3-methylbutanoate.

Molecular Properties

Compound Name1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl 2-imino-3-methylbutanoate
PubChem CID163687939
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Name1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl 2-imino-3-methylbutanoate
SMILES[H]/N=C(/C(=O)OC1CCCC2CCCCC21)C(C)C
InChIInChI=1S/C15H25NO2/c1-10(2)14(16)15(17)18-13-9-5-7-11-6-3-4-8-12(11)13/h10-13,16H,3-9H2,1-2H3/b16-14+
InChIKeyJQMGWYHYPVLYHM-JQIJEIRASA-N
XLogP3.56
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] acetate
CID 66824801
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl 2-methylprop-2-enoate
CID 18400373
4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yloxy)-4-oxobutanoic acid
CID 151449633
1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl butanoate
CID 16756226
2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl nonadecanoate
CID 57264778
1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylen-1-yl 2-methylpropanoate
CID 59409243
[(1R)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-1-yl] 2-methylprop-2-enoate
CID 18448264
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl methanesulfonate
CID 89440836
(14R)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene;propan-2-ol
CID 156740925
(1S)-1-cyclobutyl-2-methoxycyclobutane
CID 89278867
(2-aminocyclopentyl) 2-methylpropanoate
CID 162779526
[(1R,2R)-2-methylcyclopentyl] 2-methylpropanoate
CID 156545215

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl 2-imino-3-methylbutanoate?
The IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl 2-imino-3-methylbutanoate (CID 163687939) is 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl 2-imino-3-methylbutanoate.
What is the SMILES notation for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl 2-imino-3-methylbutanoate?
The canonical SMILES for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl 2-imino-3-methylbutanoate is [H]/N=C(/C(=O)OC1CCCC2CCCCC21)C(C)C.
What is the InChIKey of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl 2-imino-3-methylbutanoate?
The InChIKey is JQMGWYHYPVLYHM-JQIJEIRASA-N. The full InChI is InChI=1S/C15H25NO2/c1-10(2)14(16)15(17)18-13-9-5-7-11-6-3-4-8-12(11)13/h10-13,16H,3-9H2,1-2H3/b16-14+.
What are the key properties of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl 2-imino-3-methylbutanoate?
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl 2-imino-3-methylbutanoate has a molecular weight of 251.37 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl 2-imino-3-methylbutanoate is sourced from PubChem (CID 163687939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).