[(2S)-3-(4-cyanophenoxy)-2-hydroxypropyl]-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium

C20H29N2O2+ — CID 2577047

IUPAC[(2S)-3-(4-cyanophenoxy)-2-hydroxypropyl]-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium
SMILESCC1(C)[C@H]2CC[C@]1(C)[C@H]([NH2+]C[C@H](O)COc1ccc(C#N)cc1)C2
InChIInChI=1S/C20H28N2O2/c1-19(2)15-8-9-20(19,3)18(10-15)22-12-16(23)13-24-17-6-4-14(11-21)5-7-17/h4-7,15-16,18,22-23H,8-10,12-13H2,1-3H3/p+1/t15-,16-,18+,20+/m0/s1
InChIKeyOFHDIXDLAQMAOP-JSFADZTLSA-O
MW329.46 g/mol
LogP2.08
Rot. Bonds6

About [(2S)-3-(4-cyanophenoxy)-2-hydroxypropyl]-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium

[(2S)-3-(4-cyanophenoxy)-2-hydroxypropyl]-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium (PubChem CID 2577047) has the molecular formula C20H29N2O2+ and a molecular weight of 329.46 g/mol. Its IUPAC name is [(2S)-3-(4-cyanophenoxy)-2-hydroxypropyl]-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium.

Molecular Properties

Compound Name[(2S)-3-(4-cyanophenoxy)-2-hydroxypropyl]-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium
PubChem CID2577047
Molecular FormulaC20H29N2O2+
Molecular Weight329.46 g/mol
Exact Mass329.22
IUPAC Name[(2S)-3-(4-cyanophenoxy)-2-hydroxypropyl]-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium
SMILESCC1(C)[C@H]2CC[C@]1(C)[C@H]([NH2+]C[C@H](O)COc1ccc(C#N)cc1)C2
InChIInChI=1S/C20H28N2O2/c1-19(2)15-8-9-20(19,3)18(10-15)22-12-16(23)13-24-17-6-4-14(11-21)5-7-17/h4-7,15-16,18,22-23H,8-10,12-13H2,1-3H3/p+1/t15-,16-,18+,20+/m0/s1
InChIKeyOFHDIXDLAQMAOP-JSFADZTLSA-O
XLogP2.08
TPSA69.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.46
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(4-cyanophenoxy)-2-hydroxypropyl]-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium?
The IUPAC name of [(2S)-3-(4-cyanophenoxy)-2-hydroxypropyl]-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium (CID 2577047) is [(2S)-3-(4-cyanophenoxy)-2-hydroxypropyl]-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium.
What is the SMILES notation for [(2S)-3-(4-cyanophenoxy)-2-hydroxypropyl]-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium?
The canonical SMILES for [(2S)-3-(4-cyanophenoxy)-2-hydroxypropyl]-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium is CC1(C)[C@H]2CC[C@]1(C)[C@H]([NH2+]C[C@H](O)COc1ccc(C#N)cc1)C2.
What is the InChIKey of [(2S)-3-(4-cyanophenoxy)-2-hydroxypropyl]-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium?
The InChIKey is OFHDIXDLAQMAOP-JSFADZTLSA-O. The full InChI is InChI=1S/C20H28N2O2/c1-19(2)15-8-9-20(19,3)18(10-15)22-12-16(23)13-24-17-6-4-14(11-21)5-7-17/h4-7,15-16,18,22-23H,8-10,12-13H2,1-3H3/p+1/t15-,16-,18+,20+/m0/s1.
What are the key properties of [(2S)-3-(4-cyanophenoxy)-2-hydroxypropyl]-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium?
[(2S)-3-(4-cyanophenoxy)-2-hydroxypropyl]-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium has a molecular weight of 329.46 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(4-cyanophenoxy)-2-hydroxypropyl]-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium is sourced from PubChem (CID 2577047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).