tert-butyl N-[(S)-(4-fluorophenyl)-[(5R)-5-methyl-4-oxo-6,7-dihydro-1-benzofuran-5-yl]methyl]carbamate

C21H24FNO4 — CID 134954974

IUPACtert-butyl N-[(S)-(4-fluorophenyl)-[(5R)-5-methyl-4-oxo-6,7-dihydro-1-benzofuran-5-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccc(F)cc1)[C@@]1(C)CCc2occc2C1=O
InChIInChI=1S/C21H24FNO4/c1-20(2,3)27-19(25)23-17(13-5-7-14(22)8-6-13)21(4)11-9-16-15(18(21)24)10-12-26-16/h5-8,10,12,17H,9,11H2,1-4H3,(H,23,25)/t17-,21+/m0/s1
InChIKeyFBKZKXCKNQCUCT-LAUBAEHRSA-N
MW373.42 g/mol
LogP4.82
Rot. Bonds3

About tert-butyl N-[(S)-(4-fluorophenyl)-[(5R)-5-methyl-4-oxo-6,7-dihydro-1-benzofuran-5-yl]methyl]carbamate

tert-butyl N-[(S)-(4-fluorophenyl)-[(5R)-5-methyl-4-oxo-6,7-dihydro-1-benzofuran-5-yl]methyl]carbamate (PubChem CID 134954974) has the molecular formula C21H24FNO4 and a molecular weight of 373.42 g/mol. Its IUPAC name is tert-butyl N-[(S)-(4-fluorophenyl)-[(5R)-5-methyl-4-oxo-6,7-dihydro-1-benzofuran-5-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(S)-(4-fluorophenyl)-[(5R)-5-methyl-4-oxo-6,7-dihydro-1-benzofuran-5-yl]methyl]carbamate
PubChem CID134954974
Molecular FormulaC21H24FNO4
Molecular Weight373.42 g/mol
Exact Mass373.17
IUPAC Nametert-butyl N-[(S)-(4-fluorophenyl)-[(5R)-5-methyl-4-oxo-6,7-dihydro-1-benzofuran-5-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccc(F)cc1)[C@@]1(C)CCc2occc2C1=O
InChIInChI=1S/C21H24FNO4/c1-20(2,3)27-19(25)23-17(13-5-7-14(22)8-6-13)21(4)11-9-16-15(18(21)24)10-12-26-16/h5-8,10,12,17H,9,11H2,1-4H3,(H,23,25)/t17-,21+/m0/s1
InChIKeyFBKZKXCKNQCUCT-LAUBAEHRSA-N
XLogP4.82
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(S)-(4-fluorophenyl)-[(5R)-5-methyl-4-oxo-6,7-dihydro-1-benzofuran-5-yl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(S)-[(2S)-2-fluoro-3-oxo-1H-inden-2-yl]-(4-fluorophenyl)methyl]carbamate
CID 132937271
tert-butyl N-[(R)-(4-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]carbamate
CID 154719648
tert-butyl N-[1-(4-fluorophenyl)ethyl]carbamate
CID 63787964
tert-butyl N-[(R)-furan-2-yl-[(2R)-2-methyl-3-oxo-1H-inden-2-yl]methyl]carbamate
CID 132574724
tert-butyl N-[2-acetyl-1-(4-fluorophenyl)-3-oxobutyl]carbamate
CID 58900587
tert-butyl N-[1-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-4-oxocyclohexyl]carbamate
CID 58292041
3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734583
(3R)-3-(4-fluorophenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 125458102
tert-butyl N-[(S)-cyano-(4-fluorophenyl)methyl]carbamate
CID 51723373
methyl (1R)-1-[(R)-(4-methoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxocyclopentane-1-carboxylate
CID 134835902
tert-butyl N-[[cyclopropyl-(4-fluorophenyl)methyl]amino]carbamate
CID 107237014
methyl (3R)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 118046253

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(S)-(4-fluorophenyl)-[(5R)-5-methyl-4-oxo-6,7-dihydro-1-benzofuran-5-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[(S)-(4-fluorophenyl)-[(5R)-5-methyl-4-oxo-6,7-dihydro-1-benzofuran-5-yl]methyl]carbamate (CID 134954974) is tert-butyl N-[(S)-(4-fluorophenyl)-[(5R)-5-methyl-4-oxo-6,7-dihydro-1-benzofuran-5-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(S)-(4-fluorophenyl)-[(5R)-5-methyl-4-oxo-6,7-dihydro-1-benzofuran-5-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[(S)-(4-fluorophenyl)-[(5R)-5-methyl-4-oxo-6,7-dihydro-1-benzofuran-5-yl]methyl]carbamate is CC(C)(C)OC(=O)N[C@@H](c1ccc(F)cc1)[C@@]1(C)CCc2occc2C1=O.
What is the InChIKey of tert-butyl N-[(S)-(4-fluorophenyl)-[(5R)-5-methyl-4-oxo-6,7-dihydro-1-benzofuran-5-yl]methyl]carbamate?
The InChIKey is FBKZKXCKNQCUCT-LAUBAEHRSA-N. The full InChI is InChI=1S/C21H24FNO4/c1-20(2,3)27-19(25)23-17(13-5-7-14(22)8-6-13)21(4)11-9-16-15(18(21)24)10-12-26-16/h5-8,10,12,17H,9,11H2,1-4H3,(H,23,25)/t17-,21+/m0/s1.
What are the key properties of tert-butyl N-[(S)-(4-fluorophenyl)-[(5R)-5-methyl-4-oxo-6,7-dihydro-1-benzofuran-5-yl]methyl]carbamate?
tert-butyl N-[(S)-(4-fluorophenyl)-[(5R)-5-methyl-4-oxo-6,7-dihydro-1-benzofuran-5-yl]methyl]carbamate has a molecular weight of 373.42 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(S)-(4-fluorophenyl)-[(5R)-5-methyl-4-oxo-6,7-dihydro-1-benzofuran-5-yl]methyl]carbamate is sourced from PubChem (CID 134954974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).