4-[[[(1R,2R)-2-(2,5-difluorophenyl)cyclopropanecarbonyl]amino]methyl]oxane-4-carboxamide

C17H20F2N2O3 — CID 95776553

IUPAC4-[[[(1R,2R)-2-(2,5-difluorophenyl)cyclopropanecarbonyl]amino]methyl]oxane-4-carboxamide
SMILESNC(=O)C1(CNC(=O)[C@@H]2C[C@H]2c2cc(F)ccc2F)CCOCC1
InChIInChI=1S/C17H20F2N2O3/c18-10-1-2-14(19)12(7-10)11-8-13(11)15(22)21-9-17(16(20)23)3-5-24-6-4-17/h1-2,7,11,13H,3-6,8-9H2,(H2,20,23)(H,21,22)/t11-,13+/m0/s1
InChIKeyKTWCKFAMUFJQCN-WCQYABFASA-N
MW338.35 g/mol
LogP1.47
Rot. Bonds5

About 4-[[[(1R,2R)-2-(2,5-difluorophenyl)cyclopropanecarbonyl]amino]methyl]oxane-4-carboxamide

4-[[[(1R,2R)-2-(2,5-difluorophenyl)cyclopropanecarbonyl]amino]methyl]oxane-4-carboxamide (PubChem CID 95776553) has the molecular formula C17H20F2N2O3 and a molecular weight of 338.35 g/mol. Its IUPAC name is 4-[[[(1R,2R)-2-(2,5-difluorophenyl)cyclopropanecarbonyl]amino]methyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-[[[(1R,2R)-2-(2,5-difluorophenyl)cyclopropanecarbonyl]amino]methyl]oxane-4-carboxamide
PubChem CID95776553
Molecular FormulaC17H20F2N2O3
Molecular Weight338.35 g/mol
Exact Mass338.14
IUPAC Name4-[[[(1R,2R)-2-(2,5-difluorophenyl)cyclopropanecarbonyl]amino]methyl]oxane-4-carboxamide
SMILESNC(=O)C1(CNC(=O)[C@@H]2C[C@H]2c2cc(F)ccc2F)CCOCC1
InChIInChI=1S/C17H20F2N2O3/c18-10-1-2-14(19)12(7-10)11-8-13(11)15(22)21-9-17(16(20)23)3-5-24-6-4-17/h1-2,7,11,13H,3-6,8-9H2,(H2,20,23)(H,21,22)/t11-,13+/m0/s1
InChIKeyKTWCKFAMUFJQCN-WCQYABFASA-N
XLogP1.47
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[[(1R,2R)-2-(2,5-difluorophenyl)cyclopropanecarbonyl]amino]methyl]oxane-4-carboxamide?
The IUPAC name of 4-[[[(1R,2R)-2-(2,5-difluorophenyl)cyclopropanecarbonyl]amino]methyl]oxane-4-carboxamide (CID 95776553) is 4-[[[(1R,2R)-2-(2,5-difluorophenyl)cyclopropanecarbonyl]amino]methyl]oxane-4-carboxamide.
What is the SMILES notation for 4-[[[(1R,2R)-2-(2,5-difluorophenyl)cyclopropanecarbonyl]amino]methyl]oxane-4-carboxamide?
The canonical SMILES for 4-[[[(1R,2R)-2-(2,5-difluorophenyl)cyclopropanecarbonyl]amino]methyl]oxane-4-carboxamide is NC(=O)C1(CNC(=O)[C@@H]2C[C@H]2c2cc(F)ccc2F)CCOCC1.
What is the InChIKey of 4-[[[(1R,2R)-2-(2,5-difluorophenyl)cyclopropanecarbonyl]amino]methyl]oxane-4-carboxamide?
The InChIKey is KTWCKFAMUFJQCN-WCQYABFASA-N. The full InChI is InChI=1S/C17H20F2N2O3/c18-10-1-2-14(19)12(7-10)11-8-13(11)15(22)21-9-17(16(20)23)3-5-24-6-4-17/h1-2,7,11,13H,3-6,8-9H2,(H2,20,23)(H,21,22)/t11-,13+/m0/s1.
What are the key properties of 4-[[[(1R,2R)-2-(2,5-difluorophenyl)cyclopropanecarbonyl]amino]methyl]oxane-4-carboxamide?
4-[[[(1R,2R)-2-(2,5-difluorophenyl)cyclopropanecarbonyl]amino]methyl]oxane-4-carboxamide has a molecular weight of 338.35 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1R,2R)-2-(2,5-difluorophenyl)cyclopropanecarbonyl]amino]methyl]oxane-4-carboxamide is sourced from PubChem (CID 95776553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).