methyl 2-[4-[[(1R,2R)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]amino]oxan-4-yl]acetate

C18H21F2NO4 — CID 95789259

IUPACmethyl 2-[4-[[(1R,2R)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]amino]oxan-4-yl]acetate
SMILESCOC(=O)CC1(NC(=O)[C@@H]2C[C@H]2c2ccc(F)cc2F)CCOCC1
InChIInChI=1S/C18H21F2NO4/c1-24-16(22)10-18(4-6-25-7-5-18)21-17(23)14-9-13(14)12-3-2-11(19)8-15(12)20/h2-3,8,13-14H,4-7,9-10H2,1H3,(H,21,23)/t13-,14+/m0/s1
InChIKeyUGYBWJSTAVFDJM-UONOGXRCSA-N
MW353.37 g/mol
LogP2.30
Rot. Bonds5

About methyl 2-[4-[[(1R,2R)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]amino]oxan-4-yl]acetate

methyl 2-[4-[[(1R,2R)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]amino]oxan-4-yl]acetate (PubChem CID 95789259) has the molecular formula C18H21F2NO4 and a molecular weight of 353.37 g/mol. Its IUPAC name is methyl 2-[4-[[(1R,2R)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]amino]oxan-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[(1R,2R)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]amino]oxan-4-yl]acetate
PubChem CID95789259
Molecular FormulaC18H21F2NO4
Molecular Weight353.37 g/mol
Exact Mass353.14
IUPAC Namemethyl 2-[4-[[(1R,2R)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]amino]oxan-4-yl]acetate
SMILESCOC(=O)CC1(NC(=O)[C@@H]2C[C@H]2c2ccc(F)cc2F)CCOCC1
InChIInChI=1S/C18H21F2NO4/c1-24-16(22)10-18(4-6-25-7-5-18)21-17(23)14-9-13(14)12-3-2-11(19)8-15(12)20/h2-3,8,13-14H,4-7,9-10H2,1H3,(H,21,23)/t13-,14+/m0/s1
InChIKeyUGYBWJSTAVFDJM-UONOGXRCSA-N
XLogP2.30
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[(1R,2R)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]amino]oxan-4-yl]acetate?
The IUPAC name of methyl 2-[4-[[(1R,2R)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]amino]oxan-4-yl]acetate (CID 95789259) is methyl 2-[4-[[(1R,2R)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]amino]oxan-4-yl]acetate.
What is the SMILES notation for methyl 2-[4-[[(1R,2R)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]amino]oxan-4-yl]acetate?
The canonical SMILES for methyl 2-[4-[[(1R,2R)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]amino]oxan-4-yl]acetate is COC(=O)CC1(NC(=O)[C@@H]2C[C@H]2c2ccc(F)cc2F)CCOCC1.
What is the InChIKey of methyl 2-[4-[[(1R,2R)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]amino]oxan-4-yl]acetate?
The InChIKey is UGYBWJSTAVFDJM-UONOGXRCSA-N. The full InChI is InChI=1S/C18H21F2NO4/c1-24-16(22)10-18(4-6-25-7-5-18)21-17(23)14-9-13(14)12-3-2-11(19)8-15(12)20/h2-3,8,13-14H,4-7,9-10H2,1H3,(H,21,23)/t13-,14+/m0/s1.
What are the key properties of methyl 2-[4-[[(1R,2R)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]amino]oxan-4-yl]acetate?
methyl 2-[4-[[(1R,2R)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]amino]oxan-4-yl]acetate has a molecular weight of 353.37 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[(1R,2R)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]amino]oxan-4-yl]acetate is sourced from PubChem (CID 95789259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).