(1S,5R,6R)-2-amino-4,4-diethoxy-6-pentan-3-yl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile

C16H24N4O2 — CID 8610108

IUPAC(1S,5R,6R)-2-amino-4,4-diethoxy-6-pentan-3-yl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCCOC1(OCC)N=C(N)[C@@]2(C#N)[C@@H](C(CC)CC)[C@@]12C#N
InChIInChI=1S/C16H24N4O2/c1-5-11(6-2)12-14(9-17)13(19)20-16(21-7-3,22-8-4)15(12,14)10-18/h11-12H,5-8H2,1-4H3,(H2,19,20)/t12-,14-,15-/m1/s1
InChIKeyXKEUVBNDIKEXGJ-BPLDGKMQSA-N
MW304.39 g/mol
LogP2.17
Rot. Bonds7

About (1S,5R,6R)-2-amino-4,4-diethoxy-6-pentan-3-yl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile

(1S,5R,6R)-2-amino-4,4-diethoxy-6-pentan-3-yl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (PubChem CID 8610108) has the molecular formula C16H24N4O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is (1S,5R,6R)-2-amino-4,4-diethoxy-6-pentan-3-yl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.

Molecular Properties

Compound Name(1S,5R,6R)-2-amino-4,4-diethoxy-6-pentan-3-yl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
PubChem CID8610108
Molecular FormulaC16H24N4O2
Molecular Weight304.39 g/mol
Exact Mass304.19
IUPAC Name(1S,5R,6R)-2-amino-4,4-diethoxy-6-pentan-3-yl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCCOC1(OCC)N=C(N)[C@@]2(C#N)[C@@H](C(CC)CC)[C@@]12C#N
InChIInChI=1S/C16H24N4O2/c1-5-11(6-2)12-14(9-17)13(19)20-16(21-7-3,22-8-4)15(12,14)10-18/h11-12H,5-8H2,1-4H3,(H2,19,20)/t12-,14-,15-/m1/s1
InChIKeyXKEUVBNDIKEXGJ-BPLDGKMQSA-N
XLogP2.17
TPSA104.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R)-2-amino-4,4-diethoxy-6-pentan-3-yl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The IUPAC name of (1S,5R,6R)-2-amino-4,4-diethoxy-6-pentan-3-yl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (CID 8610108) is (1S,5R,6R)-2-amino-4,4-diethoxy-6-pentan-3-yl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.
What is the SMILES notation for (1S,5R,6R)-2-amino-4,4-diethoxy-6-pentan-3-yl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The canonical SMILES for (1S,5R,6R)-2-amino-4,4-diethoxy-6-pentan-3-yl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is CCOC1(OCC)N=C(N)[C@@]2(C#N)[C@@H](C(CC)CC)[C@@]12C#N.
What is the InChIKey of (1S,5R,6R)-2-amino-4,4-diethoxy-6-pentan-3-yl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The InChIKey is XKEUVBNDIKEXGJ-BPLDGKMQSA-N. The full InChI is InChI=1S/C16H24N4O2/c1-5-11(6-2)12-14(9-17)13(19)20-16(21-7-3,22-8-4)15(12,14)10-18/h11-12H,5-8H2,1-4H3,(H2,19,20)/t12-,14-,15-/m1/s1.
What are the key properties of (1S,5R,6R)-2-amino-4,4-diethoxy-6-pentan-3-yl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
(1S,5R,6R)-2-amino-4,4-diethoxy-6-pentan-3-yl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile has a molecular weight of 304.39 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R)-2-amino-4,4-diethoxy-6-pentan-3-yl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is sourced from PubChem (CID 8610108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).