methyl 3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate

C9H10F3NO4 — CID 140985252

IUPACmethyl 3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCOC(=O)C1=CCC(NC(=O)C(F)(F)F)CO1
InChIInChI=1S/C9H10F3NO4/c1-16-7(14)6-3-2-5(4-17-6)13-8(15)9(10,11)12/h3,5H,2,4H2,1H3,(H,13,15)
InChIKeyMWHQILCRBFMZAB-UHFFFAOYSA-N
MW253.18 g/mol
LogP0.51
Rot. Bonds2

About methyl 3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate

methyl 3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 140985252) has the molecular formula C9H10F3NO4 and a molecular weight of 253.18 g/mol. Its IUPAC name is methyl 3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID140985252
Molecular FormulaC9H10F3NO4
Molecular Weight253.18 g/mol
Exact Mass253.06
IUPAC Namemethyl 3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCOC(=O)C1=CCC(NC(=O)C(F)(F)F)CO1
InChIInChI=1S/C9H10F3NO4/c1-16-7(14)6-3-2-5(4-17-6)13-8(15)9(10,11)12/h3,5H,2,4H2,1H3,(H,13,15)
InChIKeyMWHQILCRBFMZAB-UHFFFAOYSA-N
XLogP0.51
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.18
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2,2,2-trifluoroacetyl) 3-acetamido-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylate
CID 140119348
3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 140985246
methyl (3R,4S)-3-acetamido-4-amino-3,4-dihydro-2H-pyran-6-carboxylate
CID 10081948
methyl (3S,4S)-3-acetamido-4-acetyloxy-3,4-dihydro-2H-pyran-6-carboxylate
CID 10377747
methyl (3R,4S)-3-acetamido-4-azido-3,4-dihydro-2H-pyran-6-carboxylate
CID 10421757
methyl (2R,3R,4S)-3-acetamido-4-methoxy-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylate
CID 71483577
(3R)-3-acetamido-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 101576725
methyl 3-acetamido-3,4-dihydro-2H-pyran-6-carboxylate
CID 142122453

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of methyl 3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate (CID 140985252) is methyl 3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for methyl 3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for methyl 3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate is COC(=O)C1=CCC(NC(=O)C(F)(F)F)CO1.
What is the InChIKey of methyl 3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is MWHQILCRBFMZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO4/c1-16-7(14)6-3-2-5(4-17-6)13-8(15)9(10,11)12/h3,5H,2,4H2,1H3,(H,13,15).
What are the key properties of methyl 3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate?
methyl 3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 253.18 g/mol, XLogP of 0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 140985252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).