ethyl (9S)-1-(2-cyanopropan-2-yl)-9H-xanthene-9-carboxylate

C20H19NO3 — CID 70968241

IUPACethyl (9S)-1-(2-cyanopropan-2-yl)-9H-xanthene-9-carboxylate
SMILESCCOC(=O)[C@H]1c2ccccc2Oc2cccc(C(C)(C)C#N)c21
InChIInChI=1S/C20H19NO3/c1-4-23-19(22)17-13-8-5-6-10-15(13)24-16-11-7-9-14(18(16)17)20(2,3)12-21/h5-11,17H,4H2,1-3H3/t17-/m0/s1
InChIKeyCIRQBCMFXGSGRG-KRWDZBQOSA-N
MW321.38 g/mol
LogP4.29
Rot. Bonds3

About ethyl (9S)-1-(2-cyanopropan-2-yl)-9H-xanthene-9-carboxylate

ethyl (9S)-1-(2-cyanopropan-2-yl)-9H-xanthene-9-carboxylate (PubChem CID 70968241) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is ethyl (9S)-1-(2-cyanopropan-2-yl)-9H-xanthene-9-carboxylate.

Molecular Properties

Compound Nameethyl (9S)-1-(2-cyanopropan-2-yl)-9H-xanthene-9-carboxylate
PubChem CID70968241
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Nameethyl (9S)-1-(2-cyanopropan-2-yl)-9H-xanthene-9-carboxylate
SMILESCCOC(=O)[C@H]1c2ccccc2Oc2cccc(C(C)(C)C#N)c21
InChIInChI=1S/C20H19NO3/c1-4-23-19(22)17-13-8-5-6-10-15(13)24-16-11-7-9-14(18(16)17)20(2,3)12-21/h5-11,17H,4H2,1-3H3/t17-/m0/s1
InChIKeyCIRQBCMFXGSGRG-KRWDZBQOSA-N
XLogP4.29
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (9S)-1-(2-cyanopropan-2-yl)-9H-xanthene-9-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (9S)-1-(2-cyanopropan-2-yl)-9H-xanthene-9-carboxylate?
The IUPAC name of ethyl (9S)-1-(2-cyanopropan-2-yl)-9H-xanthene-9-carboxylate (CID 70968241) is ethyl (9S)-1-(2-cyanopropan-2-yl)-9H-xanthene-9-carboxylate.
What is the SMILES notation for ethyl (9S)-1-(2-cyanopropan-2-yl)-9H-xanthene-9-carboxylate?
The canonical SMILES for ethyl (9S)-1-(2-cyanopropan-2-yl)-9H-xanthene-9-carboxylate is CCOC(=O)[C@H]1c2ccccc2Oc2cccc(C(C)(C)C#N)c21.
What is the InChIKey of ethyl (9S)-1-(2-cyanopropan-2-yl)-9H-xanthene-9-carboxylate?
The InChIKey is CIRQBCMFXGSGRG-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H19NO3/c1-4-23-19(22)17-13-8-5-6-10-15(13)24-16-11-7-9-14(18(16)17)20(2,3)12-21/h5-11,17H,4H2,1-3H3/t17-/m0/s1.
What are the key properties of ethyl (9S)-1-(2-cyanopropan-2-yl)-9H-xanthene-9-carboxylate?
ethyl (9S)-1-(2-cyanopropan-2-yl)-9H-xanthene-9-carboxylate has a molecular weight of 321.38 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (9S)-1-(2-cyanopropan-2-yl)-9H-xanthene-9-carboxylate is sourced from PubChem (CID 70968241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).