(3S)-3-(1,1-difluoroethyl)-N-[(2R)-3-methylbutan-2-yl]oxane-4-carboxamide

C13H23F2NO2 — CID 165045093

IUPAC(3S)-3-(1,1-difluoroethyl)-N-[(2R)-3-methylbutan-2-yl]oxane-4-carboxamide
SMILESCC(C)[C@@H](C)NC(=O)C1CCOC[C@H]1C(C)(F)F
InChIInChI=1S/C13H23F2NO2/c1-8(2)9(3)16-12(17)10-5-6-18-7-11(10)13(4,14)15/h8-11H,5-7H2,1-4H3,(H,16,17)/t9-,10?,11-/m1/s1
InChIKeyJPSSMJNFTOXUNG-GLYLRITDSA-N
MW263.33 g/mol
LogP2.45
Rot. Bonds4

About (3S)-3-(1,1-difluoroethyl)-N-[(2R)-3-methylbutan-2-yl]oxane-4-carboxamide

(3S)-3-(1,1-difluoroethyl)-N-[(2R)-3-methylbutan-2-yl]oxane-4-carboxamide (PubChem CID 165045093) has the molecular formula C13H23F2NO2 and a molecular weight of 263.33 g/mol. Its IUPAC name is (3S)-3-(1,1-difluoroethyl)-N-[(2R)-3-methylbutan-2-yl]oxane-4-carboxamide.

Molecular Properties

Compound Name(3S)-3-(1,1-difluoroethyl)-N-[(2R)-3-methylbutan-2-yl]oxane-4-carboxamide
PubChem CID165045093
Molecular FormulaC13H23F2NO2
Molecular Weight263.33 g/mol
Exact Mass263.17
IUPAC Name(3S)-3-(1,1-difluoroethyl)-N-[(2R)-3-methylbutan-2-yl]oxane-4-carboxamide
SMILESCC(C)[C@@H](C)NC(=O)C1CCOC[C@H]1C(C)(F)F
InChIInChI=1S/C13H23F2NO2/c1-8(2)9(3)16-12(17)10-5-6-18-7-11(10)13(4,14)15/h8-11H,5-7H2,1-4H3,(H,16,17)/t9-,10?,11-/m1/s1
InChIKeyJPSSMJNFTOXUNG-GLYLRITDSA-N
XLogP2.45
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.33
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,1-difluoroethyl)-N-[(2R)-3-methylbutan-2-yl]oxane-4-carboxamide?
The IUPAC name of (3S)-3-(1,1-difluoroethyl)-N-[(2R)-3-methylbutan-2-yl]oxane-4-carboxamide (CID 165045093) is (3S)-3-(1,1-difluoroethyl)-N-[(2R)-3-methylbutan-2-yl]oxane-4-carboxamide.
What is the SMILES notation for (3S)-3-(1,1-difluoroethyl)-N-[(2R)-3-methylbutan-2-yl]oxane-4-carboxamide?
The canonical SMILES for (3S)-3-(1,1-difluoroethyl)-N-[(2R)-3-methylbutan-2-yl]oxane-4-carboxamide is CC(C)[C@@H](C)NC(=O)C1CCOC[C@H]1C(C)(F)F.
What is the InChIKey of (3S)-3-(1,1-difluoroethyl)-N-[(2R)-3-methylbutan-2-yl]oxane-4-carboxamide?
The InChIKey is JPSSMJNFTOXUNG-GLYLRITDSA-N. The full InChI is InChI=1S/C13H23F2NO2/c1-8(2)9(3)16-12(17)10-5-6-18-7-11(10)13(4,14)15/h8-11H,5-7H2,1-4H3,(H,16,17)/t9-,10?,11-/m1/s1.
What are the key properties of (3S)-3-(1,1-difluoroethyl)-N-[(2R)-3-methylbutan-2-yl]oxane-4-carboxamide?
(3S)-3-(1,1-difluoroethyl)-N-[(2R)-3-methylbutan-2-yl]oxane-4-carboxamide has a molecular weight of 263.33 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1,1-difluoroethyl)-N-[(2R)-3-methylbutan-2-yl]oxane-4-carboxamide is sourced from PubChem (CID 165045093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).