(2S,3R,5S)-5-hydroxy-3-[[4-isocyano-3-(trifluoromethyl)phenyl]carbamoyl]-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C18H17F3N2O5 — CID 58746026

IUPAC(2S,3R,5S)-5-hydroxy-3-[[4-isocyano-3-(trifluoromethyl)phenyl]carbamoyl]-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILES[C-]#[N+]c1ccc(NC(=O)[C@@H]2[C@H](C(=O)O)C3(C)C[C@H](O)C2(C)O3)cc1C(F)(F)F
InChIInChI=1S/C18H17F3N2O5/c1-16-7-11(24)17(2,28-16)12(13(16)15(26)27)14(25)23-8-4-5-10(22-3)9(6-8)18(19,20)21/h4-6,11-13,24H,7H2,1-2H3,(H,23,25)(H,26,27)/t11-,12-,13+,16?,17?/m0/s1
InChIKeyIWSOOKBUONMBOB-UUGVIORQSA-N
MW398.34 g/mol
LogP2.82
Rot. Bonds3

About (2S,3R,5S)-5-hydroxy-3-[[4-isocyano-3-(trifluoromethyl)phenyl]carbamoyl]-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

(2S,3R,5S)-5-hydroxy-3-[[4-isocyano-3-(trifluoromethyl)phenyl]carbamoyl]-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 58746026) has the molecular formula C18H17F3N2O5 and a molecular weight of 398.34 g/mol. Its IUPAC name is (2S,3R,5S)-5-hydroxy-3-[[4-isocyano-3-(trifluoromethyl)phenyl]carbamoyl]-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,5S)-5-hydroxy-3-[[4-isocyano-3-(trifluoromethyl)phenyl]carbamoyl]-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID58746026
Molecular FormulaC18H17F3N2O5
Molecular Weight398.34 g/mol
Exact Mass398.11
IUPAC Name(2S,3R,5S)-5-hydroxy-3-[[4-isocyano-3-(trifluoromethyl)phenyl]carbamoyl]-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILES[C-]#[N+]c1ccc(NC(=O)[C@@H]2[C@H](C(=O)O)C3(C)C[C@H](O)C2(C)O3)cc1C(F)(F)F
InChIInChI=1S/C18H17F3N2O5/c1-16-7-11(24)17(2,28-16)12(13(16)15(26)27)14(25)23-8-4-5-10(22-3)9(6-8)18(19,20)21/h4-6,11-13,24H,7H2,1-2H3,(H,23,25)(H,26,27)/t11-,12-,13+,16?,17?/m0/s1
InChIKeyIWSOOKBUONMBOB-UUGVIORQSA-N
XLogP2.82
TPSA100.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-bromo-2-hydroxy-2-methyl-N-[4-(113C)methylidyne(15N)azaniumyl-3-(trifluoromethyl)phenyl]propanamide
CID 59140696
N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide
CID 59855235
3-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]-1,4-dimethyl-6-oxo-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 71046111
(2R)-2-hydroxy-3-iodo-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 59903838
ethyl 5-[[4-isocyano-3-(trifluoromethyl)phenyl]carbamothioyl]-5-methyl-3,4-dihydropyrazole-3-carboxylate
CID 91415431
N-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-1-(2,2,2-trifluoroacetyl)pyrazolidine-3-carboxamide
CID 59855264
3-(4-ethylphenyl)-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-3,4-dihydropyrazole-5-carboxamide
CID 90994022
(2S)-3-(4-acetamidoanilino)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 58618825
[(5S)-1,3-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] N-ethylcarbamate
CID 91395650
(3aS,5S,7aR)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4-methyl-1,3-dioxo-5,6,7,7a-tetrahydro-3aH-4,7-epoxyisoindole-5-carboxylic acid
CID 58757308
3-[(4-acetamidophenyl)methyl]-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-1,4-dihydropyrazole-5-carboxamide
CID 59855244
3-(4-ethylphenyl)-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-1,4-dihydropyrazole-5-carboxamide
CID 59855252

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S)-5-hydroxy-3-[[4-isocyano-3-(trifluoromethyl)phenyl]carbamoyl]-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (2S,3R,5S)-5-hydroxy-3-[[4-isocyano-3-(trifluoromethyl)phenyl]carbamoyl]-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 58746026) is (2S,3R,5S)-5-hydroxy-3-[[4-isocyano-3-(trifluoromethyl)phenyl]carbamoyl]-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,3R,5S)-5-hydroxy-3-[[4-isocyano-3-(trifluoromethyl)phenyl]carbamoyl]-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (2S,3R,5S)-5-hydroxy-3-[[4-isocyano-3-(trifluoromethyl)phenyl]carbamoyl]-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is [C-]#[N+]c1ccc(NC(=O)[C@@H]2[C@H](C(=O)O)C3(C)C[C@H](O)C2(C)O3)cc1C(F)(F)F.
What is the InChIKey of (2S,3R,5S)-5-hydroxy-3-[[4-isocyano-3-(trifluoromethyl)phenyl]carbamoyl]-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is IWSOOKBUONMBOB-UUGVIORQSA-N. The full InChI is InChI=1S/C18H17F3N2O5/c1-16-7-11(24)17(2,28-16)12(13(16)15(26)27)14(25)23-8-4-5-10(22-3)9(6-8)18(19,20)21/h4-6,11-13,24H,7H2,1-2H3,(H,23,25)(H,26,27)/t11-,12-,13+,16?,17?/m0/s1.
What are the key properties of (2S,3R,5S)-5-hydroxy-3-[[4-isocyano-3-(trifluoromethyl)phenyl]carbamoyl]-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(2S,3R,5S)-5-hydroxy-3-[[4-isocyano-3-(trifluoromethyl)phenyl]carbamoyl]-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 398.34 g/mol, XLogP of 2.82, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S)-5-hydroxy-3-[[4-isocyano-3-(trifluoromethyl)phenyl]carbamoyl]-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 58746026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).