3-[(dipropylamino)-[[(1S,4S,7S)-1-ethyl-5-methylidene-2-oxabicyclo[2.2.1]heptan-7-yl]oxy]phosphanyl]oxypropanenitrile

C18H31N2O3P — CID 59483085

IUPAC3-[(dipropylamino)-[[(1S,4S,7S)-1-ethyl-5-methylidene-2-oxabicyclo[2.2.1]heptan-7-yl]oxy]phosphanyl]oxypropanenitrile
SMILESC=C1C[C@]2(CC)OC[C@H]1[C@@H]2OP(OCCC#N)N(CCC)CCC
InChIInChI=1S/C18H31N2O3P/c1-5-10-20(11-6-2)24(22-12-8-9-19)23-17-16-14-21-18(17,7-3)13-15(16)4/h16-17H,4-8,10-14H2,1-3H3/t16-,17+,18+,24?/m1/s1
InChIKeyGJCDTNYPSHAOFG-QWICUMGZSA-N
MW354.43 g/mol
LogP4.41
Rot. Bonds11

About 3-[(dipropylamino)-[[(1S,4S,7S)-1-ethyl-5-methylidene-2-oxabicyclo[2.2.1]heptan-7-yl]oxy]phosphanyl]oxypropanenitrile

3-[(dipropylamino)-[[(1S,4S,7S)-1-ethyl-5-methylidene-2-oxabicyclo[2.2.1]heptan-7-yl]oxy]phosphanyl]oxypropanenitrile (PubChem CID 59483085) has the molecular formula C18H31N2O3P and a molecular weight of 354.43 g/mol. Its IUPAC name is 3-[(dipropylamino)-[[(1S,4S,7S)-1-ethyl-5-methylidene-2-oxabicyclo[2.2.1]heptan-7-yl]oxy]phosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[(dipropylamino)-[[(1S,4S,7S)-1-ethyl-5-methylidene-2-oxabicyclo[2.2.1]heptan-7-yl]oxy]phosphanyl]oxypropanenitrile
PubChem CID59483085
Molecular FormulaC18H31N2O3P
Molecular Weight354.43 g/mol
Exact Mass354.21
IUPAC Name3-[(dipropylamino)-[[(1S,4S,7S)-1-ethyl-5-methylidene-2-oxabicyclo[2.2.1]heptan-7-yl]oxy]phosphanyl]oxypropanenitrile
SMILESC=C1C[C@]2(CC)OC[C@H]1[C@@H]2OP(OCCC#N)N(CCC)CCC
InChIInChI=1S/C18H31N2O3P/c1-5-10-20(11-6-2)24(22-12-8-9-19)23-17-16-14-21-18(17,7-3)13-15(16)4/h16-17H,4-8,10-14H2,1-3H3/t16-,17+,18+,24?/m1/s1
InChIKeyGJCDTNYPSHAOFG-QWICUMGZSA-N
XLogP4.41
TPSA54.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(dipropylamino)-[[(1S,4S,7S)-1-ethyl-5-methylidene-2-oxabicyclo[2.2.1]heptan-7-yl]oxy]phosphanyl]oxypropanenitrile?
The IUPAC name of 3-[(dipropylamino)-[[(1S,4S,7S)-1-ethyl-5-methylidene-2-oxabicyclo[2.2.1]heptan-7-yl]oxy]phosphanyl]oxypropanenitrile (CID 59483085) is 3-[(dipropylamino)-[[(1S,4S,7S)-1-ethyl-5-methylidene-2-oxabicyclo[2.2.1]heptan-7-yl]oxy]phosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[(dipropylamino)-[[(1S,4S,7S)-1-ethyl-5-methylidene-2-oxabicyclo[2.2.1]heptan-7-yl]oxy]phosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[(dipropylamino)-[[(1S,4S,7S)-1-ethyl-5-methylidene-2-oxabicyclo[2.2.1]heptan-7-yl]oxy]phosphanyl]oxypropanenitrile is C=C1C[C@]2(CC)OC[C@H]1[C@@H]2OP(OCCC#N)N(CCC)CCC.
What is the InChIKey of 3-[(dipropylamino)-[[(1S,4S,7S)-1-ethyl-5-methylidene-2-oxabicyclo[2.2.1]heptan-7-yl]oxy]phosphanyl]oxypropanenitrile?
The InChIKey is GJCDTNYPSHAOFG-QWICUMGZSA-N. The full InChI is InChI=1S/C18H31N2O3P/c1-5-10-20(11-6-2)24(22-12-8-9-19)23-17-16-14-21-18(17,7-3)13-15(16)4/h16-17H,4-8,10-14H2,1-3H3/t16-,17+,18+,24?/m1/s1.
What are the key properties of 3-[(dipropylamino)-[[(1S,4S,7S)-1-ethyl-5-methylidene-2-oxabicyclo[2.2.1]heptan-7-yl]oxy]phosphanyl]oxypropanenitrile?
3-[(dipropylamino)-[[(1S,4S,7S)-1-ethyl-5-methylidene-2-oxabicyclo[2.2.1]heptan-7-yl]oxy]phosphanyl]oxypropanenitrile has a molecular weight of 354.43 g/mol, XLogP of 4.41, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dipropylamino)-[[(1S,4S,7S)-1-ethyl-5-methylidene-2-oxabicyclo[2.2.1]heptan-7-yl]oxy]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 59483085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).