(2R,3S)-2-prop-1-en-2-yl-N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)oxane-3-carboxamide

C13H20F3NO3 — CID 126814783

IUPAC(2R,3S)-2-prop-1-en-2-yl-N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)oxane-3-carboxamide
SMILESC=C(C)[C@@H]1OCCC[C@@H]1C(=O)NCC(C)(O)C(F)(F)F
InChIInChI=1S/C13H20F3NO3/c1-8(2)10-9(5-4-6-20-10)11(18)17-7-12(3,19)13(14,15)16/h9-10,19H,1,4-7H2,2-3H3,(H,17,18)/t9-,10-,12?/m0/s1
InChIKeyMPBMQINGHVRIHG-HVFQMFNGSA-N
MW295.30 g/mol
LogP1.79
Rot. Bonds4

About (2R,3S)-2-prop-1-en-2-yl-N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)oxane-3-carboxamide

(2R,3S)-2-prop-1-en-2-yl-N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)oxane-3-carboxamide (PubChem CID 126814783) has the molecular formula C13H20F3NO3 and a molecular weight of 295.30 g/mol. Its IUPAC name is (2R,3S)-2-prop-1-en-2-yl-N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)oxane-3-carboxamide.

Molecular Properties

Compound Name(2R,3S)-2-prop-1-en-2-yl-N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)oxane-3-carboxamide
PubChem CID126814783
Molecular FormulaC13H20F3NO3
Molecular Weight295.30 g/mol
Exact Mass295.14
IUPAC Name(2R,3S)-2-prop-1-en-2-yl-N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)oxane-3-carboxamide
SMILESC=C(C)[C@@H]1OCCC[C@@H]1C(=O)NCC(C)(O)C(F)(F)F
InChIInChI=1S/C13H20F3NO3/c1-8(2)10-9(5-4-6-20-10)11(18)17-7-12(3,19)13(14,15)16/h9-10,19H,1,4-7H2,2-3H3,(H,17,18)/t9-,10-,12?/m0/s1
InChIKeyMPBMQINGHVRIHG-HVFQMFNGSA-N
XLogP1.79
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(2-hydroxy-2-methylpropyl)oxolane-2-carboxamide
CID 65109937
(2R)-N-(2,2-dimethylpropyl)oxolane-2-carboxamide
CID 130748456
(2S)-N-[2,2-dimethyl-3-[[(2R)-oxolane-2-carbonyl]amino]propyl]oxolane-2-carboxamide
CID 2168654
N-(2,2-dimethylpropyl)oxolane-2-carboxamide
CID 21060492
2-prop-1-en-2-yloxolane-3-carboxylic acid
CID 86775378
N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide
CID 130652642
1-methylsulfonyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]cyclopentane-1-carboxamide
CID 129345485
2-ethyl-N-(2-ethyl-2-hydroxybutyl)oxolane-3-carboxamide
CID 114104231
1-methylsulfonyl-N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)cyclopentane-1-carboxamide
CID 126800077
cis-(1S,2R)-1-N,2-N-bis(2,2,2-trifluoroethyl)cyclopentane-1,2-dicarboxamide
CID 97068565
2-tert-butyloxane-3-carbohydrazide
CID 131173524
N-(2,3-dihydroxy-2-methylpropyl)oxane-2-carboxamide
CID 66169153

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-prop-1-en-2-yl-N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)oxane-3-carboxamide?
The IUPAC name of (2R,3S)-2-prop-1-en-2-yl-N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)oxane-3-carboxamide (CID 126814783) is (2R,3S)-2-prop-1-en-2-yl-N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)oxane-3-carboxamide.
What is the SMILES notation for (2R,3S)-2-prop-1-en-2-yl-N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)oxane-3-carboxamide?
The canonical SMILES for (2R,3S)-2-prop-1-en-2-yl-N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)oxane-3-carboxamide is C=C(C)[C@@H]1OCCC[C@@H]1C(=O)NCC(C)(O)C(F)(F)F.
What is the InChIKey of (2R,3S)-2-prop-1-en-2-yl-N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)oxane-3-carboxamide?
The InChIKey is MPBMQINGHVRIHG-HVFQMFNGSA-N. The full InChI is InChI=1S/C13H20F3NO3/c1-8(2)10-9(5-4-6-20-10)11(18)17-7-12(3,19)13(14,15)16/h9-10,19H,1,4-7H2,2-3H3,(H,17,18)/t9-,10-,12?/m0/s1.
What are the key properties of (2R,3S)-2-prop-1-en-2-yl-N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)oxane-3-carboxamide?
(2R,3S)-2-prop-1-en-2-yl-N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)oxane-3-carboxamide has a molecular weight of 295.30 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-prop-1-en-2-yl-N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)oxane-3-carboxamide is sourced from PubChem (CID 126814783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).