N-[(3aR,5S,6R,6aR)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2,2,2-trifluoroacetamide

C11H14F3NO5 — CID 88776542

IUPACN-[(3aR,5S,6R,6aR)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2,2,2-trifluoroacetamide
SMILESCC1(C)O[C@H]2O[C@H]([C@@H]3CO3)[C@@H](NC(=O)C(F)(F)F)[C@H]2O1
InChIInChI=1S/C11H14F3NO5/c1-10(2)19-7-5(15-9(16)11(12,13)14)6(4-3-17-4)18-8(7)20-10/h4-8H,3H2,1-2H3,(H,15,16)/t4-,5+,6+,7+,8+/m0/s1
InChIKeyCWWBKXAYSVEAKI-SLBCVNJHSA-N
MW297.23 g/mol
LogP0.31
Rot. Bonds2

About N-[(3aR,5S,6R,6aR)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2,2,2-trifluoroacetamide

N-[(3aR,5S,6R,6aR)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2,2,2-trifluoroacetamide (PubChem CID 88776542) has the molecular formula C11H14F3NO5 and a molecular weight of 297.23 g/mol. Its IUPAC name is N-[(3aR,5S,6R,6aR)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(3aR,5S,6R,6aR)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2,2,2-trifluoroacetamide
PubChem CID88776542
Molecular FormulaC11H14F3NO5
Molecular Weight297.23 g/mol
Exact Mass297.08
IUPAC NameN-[(3aR,5S,6R,6aR)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2,2,2-trifluoroacetamide
SMILESCC1(C)O[C@H]2O[C@H]([C@@H]3CO3)[C@@H](NC(=O)C(F)(F)F)[C@H]2O1
InChIInChI=1S/C11H14F3NO5/c1-10(2)19-7-5(15-9(16)11(12,13)14)6(4-3-17-4)18-8(7)20-10/h4-8H,3H2,1-2H3,(H,15,16)/t4-,5+,6+,7+,8+/m0/s1
InChIKeyCWWBKXAYSVEAKI-SLBCVNJHSA-N
XLogP0.31
TPSA69.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.23
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2,2,2-trifluoroacetamide
CID 22809687
N-[(5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2-methylprop-2-enamide
CID 22858880
(3aR,5R,6S,6aS)-6-fluoro-2,2-dimethyl-5-(oxiran-2-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 15450634
(3aS,5S,6S,6aR)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 124744801
2,2-dimethyl-5-[(2R)-oxiran-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 135037394
(3aR,5R,6S,6aS)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 11888642
N-[(3aR,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]hydroxylamine
CID 135083022
N-[(3aR,4R,6S,7R,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoroacetamide
CID 11130786
N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2-(3,4-difluorophenyl)acetamide
CID 69272529
N-[(4aR,6S,7R,8R,8aS)-6-ethenoxy-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide
CID 59900164
N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2-(4-fluorophenyl)propanamide
CID 69123361
N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2-(2,4-difluorophenyl)acetamide
CID 69270489

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,5S,6R,6aR)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(3aR,5S,6R,6aR)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2,2,2-trifluoroacetamide (CID 88776542) is N-[(3aR,5S,6R,6aR)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(3aR,5S,6R,6aR)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(3aR,5S,6R,6aR)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2,2,2-trifluoroacetamide is CC1(C)O[C@H]2O[C@H]([C@@H]3CO3)[C@@H](NC(=O)C(F)(F)F)[C@H]2O1.
What is the InChIKey of N-[(3aR,5S,6R,6aR)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2,2,2-trifluoroacetamide?
The InChIKey is CWWBKXAYSVEAKI-SLBCVNJHSA-N. The full InChI is InChI=1S/C11H14F3NO5/c1-10(2)19-7-5(15-9(16)11(12,13)14)6(4-3-17-4)18-8(7)20-10/h4-8H,3H2,1-2H3,(H,15,16)/t4-,5+,6+,7+,8+/m0/s1.
What are the key properties of N-[(3aR,5S,6R,6aR)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2,2,2-trifluoroacetamide?
N-[(3aR,5S,6R,6aR)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2,2,2-trifluoroacetamide has a molecular weight of 297.23 g/mol, XLogP of 0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,5S,6R,6aR)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 88776542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).