(1R,3S,4S,7R)-3-butyl-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile

C15H18N4O2 — CID 98131405

IUPAC(1R,3S,4S,7R)-3-butyl-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
SMILES[H]/N=C1\O[C@@]2(C)O[C@@H](CCCC)[C@@]1(C#N)C(C#N)(C#N)[C@H]2C
InChIInChI=1S/C15H18N4O2/c1-4-5-6-11-15(9-18)12(19)21-13(3,20-11)10(2)14(15,7-16)8-17/h10-11,19H,4-6H2,1-3H3/b19-12-/t10-,11-,13+,15+/m0/s1
InChIKeyFYGYKMDOIGZNQO-QWOZJDHRSA-N
MW286.34 g/mol
LogP2.48
Rot. Bonds3

About (1R,3S,4S,7R)-3-butyl-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile

(1R,3S,4S,7R)-3-butyl-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile (PubChem CID 98131405) has the molecular formula C15H18N4O2 and a molecular weight of 286.34 g/mol. Its IUPAC name is (1R,3S,4S,7R)-3-butyl-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile.

Molecular Properties

Compound Name(1R,3S,4S,7R)-3-butyl-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
PubChem CID98131405
Molecular FormulaC15H18N4O2
Molecular Weight286.34 g/mol
Exact Mass286.14
IUPAC Name(1R,3S,4S,7R)-3-butyl-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
SMILES[H]/N=C1\O[C@@]2(C)O[C@@H](CCCC)[C@@]1(C#N)C(C#N)(C#N)[C@H]2C
InChIInChI=1S/C15H18N4O2/c1-4-5-6-11-15(9-18)12(19)21-13(3,20-11)10(2)14(15,7-16)8-17/h10-11,19H,4-6H2,1-3H3/b19-12-/t10-,11-,13+,15+/m0/s1
InChIKeyFYGYKMDOIGZNQO-QWOZJDHRSA-N
XLogP2.48
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-imino-1,8-dimethyl-3-octyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3391507
(1R,3R,4S,7R)-3-butyl-5-imino-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
CID 98155406
(1S,3S,5S,8R)-6-imino-1-methyl-3,8-dipropyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 124715294
(1S,6R,7S,8S,10S)-8-butyl-5-imino-1,10-dimethyl-2,9-dioxa-4-azatricyclo[4.3.1.03,7]dec-3-ene-6,7-dicarbonitrile
CID 40579972
(1S,6S,7R,8R,10R)-8-butyl-5-imino-1,10-dimethyl-2,9-dioxa-4-azatricyclo[4.3.1.03,7]dec-3-ene-6,7-dicarbonitrile
CID 124774607
(1R,6S,8S,9S)-9-butyl-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
CID 124723941
3-benzyl-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3391631
3-(4-hexoxyphenyl)-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3392385
(1R,4S,5S,7S)-3-imino-1,7-dimethyl-5-pyridin-4-yl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
CID 124767013
(1S,3S,5R,8S)-6-imino-1,8-dimethyl-3-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 132557782
(1R,3S,4S,7R)-3-(furan-2-yl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
CID 98388147
(1R,3R,4S,7R)-3-(2-chlorophenyl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
CID 124774699

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,7R)-3-butyl-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile?
The IUPAC name of (1R,3S,4S,7R)-3-butyl-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile (CID 98131405) is (1R,3S,4S,7R)-3-butyl-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile.
What is the SMILES notation for (1R,3S,4S,7R)-3-butyl-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile?
The canonical SMILES for (1R,3S,4S,7R)-3-butyl-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile is [H]/N=C1\O[C@@]2(C)O[C@@H](CCCC)[C@@]1(C#N)C(C#N)(C#N)[C@H]2C.
What is the InChIKey of (1R,3S,4S,7R)-3-butyl-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile?
The InChIKey is FYGYKMDOIGZNQO-QWOZJDHRSA-N. The full InChI is InChI=1S/C15H18N4O2/c1-4-5-6-11-15(9-18)12(19)21-13(3,20-11)10(2)14(15,7-16)8-17/h10-11,19H,4-6H2,1-3H3/b19-12-/t10-,11-,13+,15+/m0/s1.
What are the key properties of (1R,3S,4S,7R)-3-butyl-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile?
(1R,3S,4S,7R)-3-butyl-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile has a molecular weight of 286.34 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,7R)-3-butyl-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile is sourced from PubChem (CID 98131405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).