methyl (2S)-3-(8,9-difluoro-6H-benzo[c]chromen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C22H23F2NO5 — CID 167103517

IUPACmethyl (2S)-3-(8,9-difluoro-6H-benzo[c]chromen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc2c(c1)OCc1cc(F)c(F)cc1-2)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H23F2NO5/c1-22(2,3)30-21(27)25-18(20(26)28-4)7-12-5-6-14-15-10-17(24)16(23)9-13(15)11-29-19(14)8-12/h5-6,8-10,18H,7,11H2,1-4H3,(H,25,27)/t18-/m0/s1
InChIKeyFWJGQVOSGHIIAB-SFHVURJKSA-N
MW419.42 g/mol
LogP4.13
Rot. Bonds4

About methyl (2S)-3-(8,9-difluoro-6H-benzo[c]chromen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S)-3-(8,9-difluoro-6H-benzo[c]chromen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 167103517) has the molecular formula C22H23F2NO5 and a molecular weight of 419.42 g/mol. Its IUPAC name is methyl (2S)-3-(8,9-difluoro-6H-benzo[c]chromen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(8,9-difluoro-6H-benzo[c]chromen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID167103517
Molecular FormulaC22H23F2NO5
Molecular Weight419.42 g/mol
Exact Mass419.15
IUPAC Namemethyl (2S)-3-(8,9-difluoro-6H-benzo[c]chromen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc2c(c1)OCc1cc(F)c(F)cc1-2)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H23F2NO5/c1-22(2,3)30-21(27)25-18(20(26)28-4)7-12-5-6-14-15-10-17(24)16(23)9-13(15)11-29-19(14)8-12/h5-6,8-10,18H,7,11H2,1-4H3,(H,25,27)/t18-/m0/s1
InChIKeyFWJGQVOSGHIIAB-SFHVURJKSA-N
XLogP4.13
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-3-(8,9-difluoro-6H-benzo[c]chromen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate 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 methyl (2S)-3-(8,9-difluoro-6H-benzo[c]chromen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2S)-3-(8,9-difluoro-6H-benzo[c]chromen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 167103517) is methyl (2S)-3-(8,9-difluoro-6H-benzo[c]chromen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-(8,9-difluoro-6H-benzo[c]chromen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2S)-3-(8,9-difluoro-6H-benzo[c]chromen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](Cc1ccc2c(c1)OCc1cc(F)c(F)cc1-2)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-3-(8,9-difluoro-6H-benzo[c]chromen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is FWJGQVOSGHIIAB-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23F2NO5/c1-22(2,3)30-21(27)25-18(20(26)28-4)7-12-5-6-14-15-10-17(24)16(23)9-13(15)11-29-19(14)8-12/h5-6,8-10,18H,7,11H2,1-4H3,(H,25,27)/t18-/m0/s1.
What are the key properties of methyl (2S)-3-(8,9-difluoro-6H-benzo[c]chromen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2S)-3-(8,9-difluoro-6H-benzo[c]chromen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 419.42 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(8,9-difluoro-6H-benzo[c]chromen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 167103517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).