trans-(3S,4S)-1-[(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methyl]-3,4-dipropylcyclopentane-1-carbonitrile

C19H31NO3 — CID 25157110

IUPACtrans-(3S,4S)-1-[(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methyl]-3,4-dipropylcyclopentane-1-carbonitrile
SMILESCCC[C@H]1CC(C#N)(CC23OCC(C)(CO2)CO3)C[C@@H]1CCC
InChIInChI=1S/C19H31NO3/c1-4-6-15-8-18(11-20,9-16(15)7-5-2)10-19-21-12-17(3,13-22-19)14-23-19/h15-16H,4-10,12-14H2,1-3H3/t15-,16-,17?,19?/m0/s1
InChIKeyDAFGATHPGCUAKV-XNYRCJLNSA-N
MW321.46 g/mol
LogP4.25
Rot. Bonds6

About trans-(3S,4S)-1-[(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methyl]-3,4-dipropylcyclopentane-1-carbonitrile

trans-(3S,4S)-1-[(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methyl]-3,4-dipropylcyclopentane-1-carbonitrile (PubChem CID 25157110) has the molecular formula C19H31NO3 and a molecular weight of 321.46 g/mol. Its IUPAC name is trans-(3S,4S)-1-[(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methyl]-3,4-dipropylcyclopentane-1-carbonitrile.

Molecular Properties

Compound Nametrans-(3S,4S)-1-[(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methyl]-3,4-dipropylcyclopentane-1-carbonitrile
PubChem CID25157110
Molecular FormulaC19H31NO3
Molecular Weight321.46 g/mol
Exact Mass321.23
IUPAC Nametrans-(3S,4S)-1-[(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methyl]-3,4-dipropylcyclopentane-1-carbonitrile
SMILESCCC[C@H]1CC(C#N)(CC23OCC(C)(CO2)CO3)C[C@@H]1CCC
InChIInChI=1S/C19H31NO3/c1-4-6-15-8-18(11-20,9-16(15)7-5-2)10-19-21-12-17(3,13-22-19)14-23-19/h15-16H,4-10,12-14H2,1-3H3/t15-,16-,17?,19?/m0/s1
InChIKeyDAFGATHPGCUAKV-XNYRCJLNSA-N
XLogP4.25
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(3S,4S)-1-[(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methyl]-3,4-dipropylcyclopentane-1-carbonitrile?
The IUPAC name of trans-(3S,4S)-1-[(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methyl]-3,4-dipropylcyclopentane-1-carbonitrile (CID 25157110) is trans-(3S,4S)-1-[(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methyl]-3,4-dipropylcyclopentane-1-carbonitrile.
What is the SMILES notation for trans-(3S,4S)-1-[(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methyl]-3,4-dipropylcyclopentane-1-carbonitrile?
The canonical SMILES for trans-(3S,4S)-1-[(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methyl]-3,4-dipropylcyclopentane-1-carbonitrile is CCC[C@H]1CC(C#N)(CC23OCC(C)(CO2)CO3)C[C@@H]1CCC.
What is the InChIKey of trans-(3S,4S)-1-[(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methyl]-3,4-dipropylcyclopentane-1-carbonitrile?
The InChIKey is DAFGATHPGCUAKV-XNYRCJLNSA-N. The full InChI is InChI=1S/C19H31NO3/c1-4-6-15-8-18(11-20,9-16(15)7-5-2)10-19-21-12-17(3,13-22-19)14-23-19/h15-16H,4-10,12-14H2,1-3H3/t15-,16-,17?,19?/m0/s1.
What are the key properties of trans-(3S,4S)-1-[(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methyl]-3,4-dipropylcyclopentane-1-carbonitrile?
trans-(3S,4S)-1-[(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methyl]-3,4-dipropylcyclopentane-1-carbonitrile has a molecular weight of 321.46 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3S,4S)-1-[(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methyl]-3,4-dipropylcyclopentane-1-carbonitrile is sourced from PubChem (CID 25157110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).