[(7S)-7-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate

C19H18F3NO5S — CID 86597724

IUPAC[(7S)-7-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
SMILESO=C(N[C@H]1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1)OCc1ccccc1
InChIInChI=1S/C19H18F3NO5S/c20-19(21,22)29(25,26)28-17-9-7-14-6-8-16(10-15(14)11-17)23-18(24)27-12-13-4-2-1-3-5-13/h1-5,7,9,11,16H,6,8,10,12H2,(H,23,24)/t16-/m0/s1
InChIKeyBDUGWBJDWIEHOW-INIZCTEOSA-N
MW429.42 g/mol
LogP3.70
Rot. Bonds5

About [(7S)-7-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate

[(7S)-7-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 86597724) has the molecular formula C19H18F3NO5S and a molecular weight of 429.42 g/mol. Its IUPAC name is [(7S)-7-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(7S)-7-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
PubChem CID86597724
Molecular FormulaC19H18F3NO5S
Molecular Weight429.42 g/mol
Exact Mass429.09
IUPAC Name[(7S)-7-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
SMILESO=C(N[C@H]1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1)OCc1ccccc1
InChIInChI=1S/C19H18F3NO5S/c20-19(21,22)29(25,26)28-17-9-7-14-6-8-16(10-15(14)11-17)23-18(24)27-12-13-4-2-1-3-5-13/h1-5,7,9,11,16H,6,8,10,12H2,(H,23,24)/t16-/m0/s1
InChIKeyBDUGWBJDWIEHOW-INIZCTEOSA-N
XLogP3.70
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.42
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)carbamate
CID 54762648
[4-[(R)-phenyl(phenylmethoxycarbonylamino)methyl]phenyl] trifluoromethanesulfonate
CID 138976207
(2R)2-tertbutoxycarbonylamino-7-trifluoromethanesulfonyloxy-tetraline
CID 18651770
(S)-2-(tert-butoxycarbonylamino)-1,2,3,4-tetrahydronaphthalen-7-yl trifluoromethanesulfonate
CID 18651771
[7-[(2,2,2-Trifluoroacetyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
CID 18690038
7-[(Tert-butoxycarbonyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl trifluoromethanesulfonate
CID 23286101
[(7S)-7-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
CID 53775410
[7-(Methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
CID 54256947
[7-(Propylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
CID 56674276
7-(Tert-butoxycarbonylamino)-8-(4-chlorobenzyl)-5,6,7,8-tetrahydronaphthalen-2-yl trifluoromethanesulfonate
CID 57467204
8-(3-Chlorobenzyl)-7-(ethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl trifluoromethanesulfonate
CID 57476723
trifluoro-methanesulfonic acid 5 (R)-tert-butoxycarbonylamino-5,6,7,8-tetrahydro-naphthalen-2-yl ester
CID 58597266

Frequently Asked Questions

What is the IUPAC name of [(7S)-7-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [(7S)-7-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate (CID 86597724) is [(7S)-7-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(7S)-7-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [(7S)-7-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate is O=C(N[C@H]1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1)OCc1ccccc1.
What is the InChIKey of [(7S)-7-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is BDUGWBJDWIEHOW-INIZCTEOSA-N. The full InChI is InChI=1S/C19H18F3NO5S/c20-19(21,22)29(25,26)28-17-9-7-14-6-8-16(10-15(14)11-17)23-18(24)27-12-13-4-2-1-3-5-13/h1-5,7,9,11,16H,6,8,10,12H2,(H,23,24)/t16-/m0/s1.
What are the key properties of [(7S)-7-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate?
[(7S)-7-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 429.42 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-7-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 86597724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).