tert-butyl N-[(1R)-1-(3-fluoro-2-hydroxyphenyl)-3-phenylprop-2-ynyl]carbamate

C20H20FNO3 — CID 134957393

IUPACtert-butyl N-[(1R)-1-(3-fluoro-2-hydroxyphenyl)-3-phenylprop-2-ynyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C#Cc1ccccc1)c1cccc(F)c1O
InChIInChI=1S/C20H20FNO3/c1-20(2,3)25-19(24)22-17(13-12-14-8-5-4-6-9-14)15-10-7-11-16(21)18(15)23/h4-11,17,23H,1-3H3,(H,22,24)/t17-/m1/s1
InChIKeyJOVFJBSEZLKCQC-QGZVFWFLSA-N
MW341.38 g/mol
LogP4.15
Rot. Bonds2

About tert-butyl N-[(1R)-1-(3-fluoro-2-hydroxyphenyl)-3-phenylprop-2-ynyl]carbamate

tert-butyl N-[(1R)-1-(3-fluoro-2-hydroxyphenyl)-3-phenylprop-2-ynyl]carbamate (PubChem CID 134957393) has the molecular formula C20H20FNO3 and a molecular weight of 341.38 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-(3-fluoro-2-hydroxyphenyl)-3-phenylprop-2-ynyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-(3-fluoro-2-hydroxyphenyl)-3-phenylprop-2-ynyl]carbamate
PubChem CID134957393
Molecular FormulaC20H20FNO3
Molecular Weight341.38 g/mol
Exact Mass341.14
IUPAC Nametert-butyl N-[(1R)-1-(3-fluoro-2-hydroxyphenyl)-3-phenylprop-2-ynyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C#Cc1ccccc1)c1cccc(F)c1O
InChIInChI=1S/C20H20FNO3/c1-20(2,3)25-19(24)22-17(13-12-14-8-5-4-6-9-14)15-10-7-11-16(21)18(15)23/h4-11,17,23H,1-3H3,(H,22,24)/t17-/m1/s1
InChIKeyJOVFJBSEZLKCQC-QGZVFWFLSA-N
XLogP4.15
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(1,4-diphenylbut-3-yn-2-yl)carbamate
CID 122384994
(2R,3S)-3-(2-fluorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7176465
methyl N-(1,3-diphenylprop-2-ynyl)carbamate
CID 102372923
(2S,3R)-3-(2-fluorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7176458
(2R,3R)-3-(2-fluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 40787326
tert-butyl N-[(2S,3R)-1-hydroxy-3-methoxy-5-phenylpent-4-yn-2-yl]carbamate
CID 10756971
tert-butyl N-[(1S)-1-(2-fluorophenyl)-2-hydroxyethyl]carbamate
CID 86328737
methyl (2S)-2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 90119449
tert-butyl N-[benzenesulfonyl-(2-fluorophenyl)methyl]carbamate
CID 102481543
tert-butyl N-[4-[1-(2-fluorophenyl)ethylamino]butan-2-yl]carbamate
CID 103901716
2-(2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 12508747
(3R)-3-(2,6-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7015491

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-(3-fluoro-2-hydroxyphenyl)-3-phenylprop-2-ynyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-(3-fluoro-2-hydroxyphenyl)-3-phenylprop-2-ynyl]carbamate (CID 134957393) is tert-butyl N-[(1R)-1-(3-fluoro-2-hydroxyphenyl)-3-phenylprop-2-ynyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-(3-fluoro-2-hydroxyphenyl)-3-phenylprop-2-ynyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-(3-fluoro-2-hydroxyphenyl)-3-phenylprop-2-ynyl]carbamate is CC(C)(C)OC(=O)N[C@H](C#Cc1ccccc1)c1cccc(F)c1O.
What is the InChIKey of tert-butyl N-[(1R)-1-(3-fluoro-2-hydroxyphenyl)-3-phenylprop-2-ynyl]carbamate?
The InChIKey is JOVFJBSEZLKCQC-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H20FNO3/c1-20(2,3)25-19(24)22-17(13-12-14-8-5-4-6-9-14)15-10-7-11-16(21)18(15)23/h4-11,17,23H,1-3H3,(H,22,24)/t17-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-(3-fluoro-2-hydroxyphenyl)-3-phenylprop-2-ynyl]carbamate?
tert-butyl N-[(1R)-1-(3-fluoro-2-hydroxyphenyl)-3-phenylprop-2-ynyl]carbamate has a molecular weight of 341.38 g/mol, XLogP of 4.15, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-(3-fluoro-2-hydroxyphenyl)-3-phenylprop-2-ynyl]carbamate is sourced from PubChem (CID 134957393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).