[(2S,3R)-1-acetyl-2,3-dimethyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-1,7-naphthyridin-8-yl] trifluoromethanesulfonate

C21H22F3N3O6S — CID 129081280

IUPAC[(2S,3R)-1-acetyl-2,3-dimethyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-1,7-naphthyridin-8-yl] trifluoromethanesulfonate
SMILESCC(=O)N1c2c(ccnc2OS(=O)(=O)C(F)(F)F)C(NC(=O)OCc2ccccc2)[C@@H](C)[C@@H]1C
InChIInChI=1S/C21H22F3N3O6S/c1-12-13(2)27(14(3)28)18-16(9-10-25-19(18)33-34(30,31)21(22,23)24)17(12)26-20(29)32-11-15-7-5-4-6-8-15/h4-10,12-13,17H,11H2,1-3H3,(H,26,29)/t12-,13-,17?/m0/s1
InChIKeyRVEVYEHCMBFKRX-RNWUTADCSA-N
MW501.48 g/mol
LogP3.67
Rot. Bonds5

About [(2S,3R)-1-acetyl-2,3-dimethyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-1,7-naphthyridin-8-yl] trifluoromethanesulfonate

[(2S,3R)-1-acetyl-2,3-dimethyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-1,7-naphthyridin-8-yl] trifluoromethanesulfonate (PubChem CID 129081280) has the molecular formula C21H22F3N3O6S and a molecular weight of 501.48 g/mol. Its IUPAC name is [(2S,3R)-1-acetyl-2,3-dimethyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-1,7-naphthyridin-8-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2S,3R)-1-acetyl-2,3-dimethyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-1,7-naphthyridin-8-yl] trifluoromethanesulfonate
PubChem CID129081280
Molecular FormulaC21H22F3N3O6S
Molecular Weight501.48 g/mol
Exact Mass501.12
IUPAC Name[(2S,3R)-1-acetyl-2,3-dimethyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-1,7-naphthyridin-8-yl] trifluoromethanesulfonate
SMILESCC(=O)N1c2c(ccnc2OS(=O)(=O)C(F)(F)F)C(NC(=O)OCc2ccccc2)[C@@H](C)[C@@H]1C
InChIInChI=1S/C21H22F3N3O6S/c1-12-13(2)27(14(3)28)18-16(9-10-25-19(18)33-34(30,31)21(22,23)24)17(12)26-20(29)32-11-15-7-5-4-6-8-15/h4-10,12-13,17H,11H2,1-3H3,(H,26,29)/t12-,13-,17?/m0/s1
InChIKeyRVEVYEHCMBFKRX-RNWUTADCSA-N
XLogP3.67
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.48
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2S,3R,4R)-1-acetyl-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 118673157
benzyl N-[(3R,4R)-1-acetyl-2-cyclobutyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 129081153
potassium (2S,3S)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate
CID 23708792
benzyl N-[(2S,3R,4R)-1-acetyl-2-cyclopropyl-7-methoxy-3-methyl-3,4-dihydro-2H-1,6-naphthyridin-4-yl]carbamate
CID 118673223
4-[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
CID 129081167
ethyl (2S,3R)-1-acetyl-2-ethyl-3-methyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinoline-6-carboxylate
CID 130199802
ethyl (3R)-1-acetyl-2-ethyl-3-methyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinoline-6-carboxylate
CID 129081309
benzyl N-[(2S,3S,4R)-2-cyclopropyl-5-methoxy-3-methyl-1,2,3,4-tetrahydro-1,6-naphthyridin-4-yl]carbamate
CID 118673222
2-methoxycarbonyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid
CID 21289885
benzyl N-[(3R,4R)-1-acetyl-6-bromo-2-cyclopropyl-3-methyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl]carbamate
CID 130202647
sodium (2S,3R)-2-carbamoyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate
CID 70390291
benzyl N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate
CID 15896226

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-1-acetyl-2,3-dimethyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-1,7-naphthyridin-8-yl] trifluoromethanesulfonate?
The IUPAC name of [(2S,3R)-1-acetyl-2,3-dimethyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-1,7-naphthyridin-8-yl] trifluoromethanesulfonate (CID 129081280) is [(2S,3R)-1-acetyl-2,3-dimethyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-1,7-naphthyridin-8-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(2S,3R)-1-acetyl-2,3-dimethyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-1,7-naphthyridin-8-yl] trifluoromethanesulfonate?
The canonical SMILES for [(2S,3R)-1-acetyl-2,3-dimethyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-1,7-naphthyridin-8-yl] trifluoromethanesulfonate is CC(=O)N1c2c(ccnc2OS(=O)(=O)C(F)(F)F)C(NC(=O)OCc2ccccc2)[C@@H](C)[C@@H]1C.
What is the InChIKey of [(2S,3R)-1-acetyl-2,3-dimethyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-1,7-naphthyridin-8-yl] trifluoromethanesulfonate?
The InChIKey is RVEVYEHCMBFKRX-RNWUTADCSA-N. The full InChI is InChI=1S/C21H22F3N3O6S/c1-12-13(2)27(14(3)28)18-16(9-10-25-19(18)33-34(30,31)21(22,23)24)17(12)26-20(29)32-11-15-7-5-4-6-8-15/h4-10,12-13,17H,11H2,1-3H3,(H,26,29)/t12-,13-,17?/m0/s1.
What are the key properties of [(2S,3R)-1-acetyl-2,3-dimethyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-1,7-naphthyridin-8-yl] trifluoromethanesulfonate?
[(2S,3R)-1-acetyl-2,3-dimethyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-1,7-naphthyridin-8-yl] trifluoromethanesulfonate has a molecular weight of 501.48 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-1-acetyl-2,3-dimethyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-1,7-naphthyridin-8-yl] trifluoromethanesulfonate is sourced from PubChem (CID 129081280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).