3-[(2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]oxan-2-yl]benzoic acid

C23H21F2NO6 — CID 121301060

IUPAC3-[(2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]oxan-2-yl]benzoic acid
SMILESO=C(O)c1cccc([C@H]2C[C@@H](NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)CCO2)c1
InChIInChI=1S/C23H21F2NO6/c24-23(25)31-17-5-4-15(11-19(17)32-23)22(7-8-22)21(29)26-16-6-9-30-18(12-16)13-2-1-3-14(10-13)20(27)28/h1-5,10-11,16,18H,6-9,12H2,(H,26,29)(H,27,28)/t16-,18+/m0/s1
InChIKeyADNXFCXKAMMQNI-FUHWJXTLSA-N
MW445.42 g/mol
LogP3.77
Rot. Bonds5

About 3-[(2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]oxan-2-yl]benzoic acid

3-[(2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]oxan-2-yl]benzoic acid (PubChem CID 121301060) has the molecular formula C23H21F2NO6 and a molecular weight of 445.42 g/mol. Its IUPAC name is 3-[(2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]oxan-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[(2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]oxan-2-yl]benzoic acid
PubChem CID121301060
Molecular FormulaC23H21F2NO6
Molecular Weight445.42 g/mol
Exact Mass445.13
IUPAC Name3-[(2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]oxan-2-yl]benzoic acid
SMILESO=C(O)c1cccc([C@H]2C[C@@H](NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)CCO2)c1
InChIInChI=1S/C23H21F2NO6/c24-23(25)31-17-5-4-15(11-19(17)32-23)22(7-8-22)21(29)26-16-6-9-30-18(12-16)13-2-1-3-14(10-13)20(27)28/h1-5,10-11,16,18H,6-9,12H2,(H,26,29)(H,27,28)/t16-,18+/m0/s1
InChIKeyADNXFCXKAMMQNI-FUHWJXTLSA-N
XLogP3.77
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.42
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]oxan-2-yl]benzoic acid 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 3-[(2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]oxan-2-yl]benzoic acid?
The IUPAC name of 3-[(2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]oxan-2-yl]benzoic acid (CID 121301060) is 3-[(2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]oxan-2-yl]benzoic acid.
What is the SMILES notation for 3-[(2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]oxan-2-yl]benzoic acid?
The canonical SMILES for 3-[(2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]oxan-2-yl]benzoic acid is O=C(O)c1cccc([C@H]2C[C@@H](NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)CCO2)c1.
What is the InChIKey of 3-[(2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]oxan-2-yl]benzoic acid?
The InChIKey is ADNXFCXKAMMQNI-FUHWJXTLSA-N. The full InChI is InChI=1S/C23H21F2NO6/c24-23(25)31-17-5-4-15(11-19(17)32-23)22(7-8-22)21(29)26-16-6-9-30-18(12-16)13-2-1-3-14(10-13)20(27)28/h1-5,10-11,16,18H,6-9,12H2,(H,26,29)(H,27,28)/t16-,18+/m0/s1.
What are the key properties of 3-[(2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]oxan-2-yl]benzoic acid?
3-[(2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]oxan-2-yl]benzoic acid has a molecular weight of 445.42 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]oxan-2-yl]benzoic acid is sourced from PubChem (CID 121301060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).