[(4S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitro-5-phenylpentyl] trifluoromethanesulfonate

C17H23F3N2O7S — CID 101396604

IUPAC[(4S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitro-5-phenylpentyl] trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)N[C@H](c1ccccc1)[C@H](CCCOS(=O)(=O)C(F)(F)F)[N+](=O)[O-]
InChIInChI=1S/C17H23F3N2O7S/c1-16(2,3)29-15(23)21-14(12-8-5-4-6-9-12)13(22(24)25)10-7-11-28-30(26,27)17(18,19)20/h4-6,8-9,13-14H,7,10-11H2,1-3H3,(H,21,23)/t13-,14+/m0/s1
InChIKeyBFZIIPYBRZEEHH-UONOGXRCSA-N
MW456.44 g/mol
LogP3.54
Rot. Bonds9

About [(4S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitro-5-phenylpentyl] trifluoromethanesulfonate

[(4S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitro-5-phenylpentyl] trifluoromethanesulfonate (PubChem CID 101396604) has the molecular formula C17H23F3N2O7S and a molecular weight of 456.44 g/mol. Its IUPAC name is [(4S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitro-5-phenylpentyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(4S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitro-5-phenylpentyl] trifluoromethanesulfonate
PubChem CID101396604
Molecular FormulaC17H23F3N2O7S
Molecular Weight456.44 g/mol
Exact Mass456.12
IUPAC Name[(4S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitro-5-phenylpentyl] trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)N[C@H](c1ccccc1)[C@H](CCCOS(=O)(=O)C(F)(F)F)[N+](=O)[O-]
InChIInChI=1S/C17H23F3N2O7S/c1-16(2,3)29-15(23)21-14(12-8-5-4-6-9-12)13(22(24)25)10-7-11-28-30(26,27)17(18,19)20/h4-6,8-9,13-14H,7,10-11H2,1-3H3,(H,21,23)/t13-,14+/m0/s1
InChIKeyBFZIIPYBRZEEHH-UONOGXRCSA-N
XLogP3.54
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.44
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[(R)-alpha-[(S)-1-Nitroethyl]-4-(trifluoromethyl)benzyl]carbamic acid tert-butyl ester
CID 11336983
N-[(S)-2-Nitro-1-[4-(trifluoromethyl)phenyl]ethyl]carbamic acid tert-butyl ester
CID 44190184
tert-butyl N-[2-nitro-1-[4-(trifluoromethyl)phenyl]propyl]carbamate
CID 72806683
tert-butyl N-[2-nitro-1-[4-(trifluoromethyl)phenyl]ethyl]carbamate
CID 74945885
[(R)-1-[4-(Trifluoromethyl)phenyl]-2-nitroethyl]carbamic acid tert-butyl ester
CID 101396591
tert-Butyl {2-nitro-1-[3-(trifluoromethyl)phenyl]ethyl}carbamate
CID 59536870
[3-[(2-Methylpropan-2-yl)oxycarbonylamino]-3-[3-(trifluoromethyl)phenyl]propyl] methanesulfonate
CID 137518816
[(4S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitro-5-phenylpentyl] methanesulfonate
CID 11538631
tert-butyl N-[(1R,2S)-5-hydroxy-2-nitro-1-phenylpentyl]carbamate
CID 101396603
[(4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitro-5-phenylpentyl] methanesulfonate
CID 135055063
[(5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitro-5-phenylpentyl] methanesulfonate
CID 135056081
tert-butyl N-[(1S,2R)-2-nitro-1-[4-(trifluoromethyl)phenyl]propyl]carbamate
CID 24755008

Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitro-5-phenylpentyl] trifluoromethanesulfonate?
The IUPAC name of [(4S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitro-5-phenylpentyl] trifluoromethanesulfonate (CID 101396604) is [(4S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitro-5-phenylpentyl] trifluoromethanesulfonate.
What is the SMILES notation for [(4S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitro-5-phenylpentyl] trifluoromethanesulfonate?
The canonical SMILES for [(4S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitro-5-phenylpentyl] trifluoromethanesulfonate is CC(C)(C)OC(=O)N[C@H](c1ccccc1)[C@H](CCCOS(=O)(=O)C(F)(F)F)[N+](=O)[O-].
What is the InChIKey of [(4S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitro-5-phenylpentyl] trifluoromethanesulfonate?
The InChIKey is BFZIIPYBRZEEHH-UONOGXRCSA-N. The full InChI is InChI=1S/C17H23F3N2O7S/c1-16(2,3)29-15(23)21-14(12-8-5-4-6-9-12)13(22(24)25)10-7-11-28-30(26,27)17(18,19)20/h4-6,8-9,13-14H,7,10-11H2,1-3H3,(H,21,23)/t13-,14+/m0/s1.
What are the key properties of [(4S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitro-5-phenylpentyl] trifluoromethanesulfonate?
[(4S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitro-5-phenylpentyl] trifluoromethanesulfonate has a molecular weight of 456.44 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitro-5-phenylpentyl] trifluoromethanesulfonate is sourced from PubChem (CID 101396604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).