tert-butyl N-[(S)-[(2S)-2-fluoro-3-oxo-1H-inden-2-yl]-(4-fluorophenyl)methyl]carbamate

C21H21F2NO3 — CID 132937271

IUPACtert-butyl N-[(S)-[(2S)-2-fluoro-3-oxo-1H-inden-2-yl]-(4-fluorophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccc(F)cc1)[C@@]1(F)Cc2ccccc2C1=O
InChIInChI=1S/C21H21F2NO3/c1-20(2,3)27-19(26)24-17(13-8-10-15(22)11-9-13)21(23)12-14-6-4-5-7-16(14)18(21)25/h4-11,17H,12H2,1-3H3,(H,24,26)/t17-,21-/m0/s1
InChIKeyJHGFGGIHPVJBCQ-UWJYYQICSA-N
MW373.40 g/mol
LogP4.54
Rot. Bonds3

About tert-butyl N-[(S)-[(2S)-2-fluoro-3-oxo-1H-inden-2-yl]-(4-fluorophenyl)methyl]carbamate

tert-butyl N-[(S)-[(2S)-2-fluoro-3-oxo-1H-inden-2-yl]-(4-fluorophenyl)methyl]carbamate (PubChem CID 132937271) has the molecular formula C21H21F2NO3 and a molecular weight of 373.40 g/mol. Its IUPAC name is tert-butyl N-[(S)-[(2S)-2-fluoro-3-oxo-1H-inden-2-yl]-(4-fluorophenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(S)-[(2S)-2-fluoro-3-oxo-1H-inden-2-yl]-(4-fluorophenyl)methyl]carbamate
PubChem CID132937271
Molecular FormulaC21H21F2NO3
Molecular Weight373.40 g/mol
Exact Mass373.15
IUPAC Nametert-butyl N-[(S)-[(2S)-2-fluoro-3-oxo-1H-inden-2-yl]-(4-fluorophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccc(F)cc1)[C@@]1(F)Cc2ccccc2C1=O
InChIInChI=1S/C21H21F2NO3/c1-20(2,3)27-19(26)24-17(13-8-10-15(22)11-9-13)21(23)12-14-6-4-5-7-16(14)18(21)25/h4-11,17H,12H2,1-3H3,(H,24,26)/t17-,21-/m0/s1
InChIKeyJHGFGGIHPVJBCQ-UWJYYQICSA-N
XLogP4.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[(S)-[(2S)-2-fluoro-3-oxo-1H-inden-2-yl]-(4-fluorophenyl)methyl]carbamate with MolForge

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Related Compounds

methyl (2S)-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-3-oxo-1H-indene-2-carboxylate
CID 134973026
tert-butyl N-[(R)-furan-2-yl-[(2R)-2-methyl-3-oxo-1H-inden-2-yl]methyl]carbamate
CID 132574724
tert-butyl N-[(S)-(4-fluorophenyl)-[(5R)-5-methyl-4-oxo-6,7-dihydro-1-benzofuran-5-yl]methyl]carbamate
CID 134954974
tert-butyl N-[1-(4-fluorophenyl)ethyl]carbamate
CID 63787964
tert-butyl 3-(4-fluorophenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxoindole-1-carboxylate
CID 101471850
tert-butyl N-[(1S)-1-(4-fluorophenyl)-2,2-dimethyl-3-oxo-3-phenylpropyl]carbamate
CID 134954977
tert-butyl (2S)-2-hydroxy-3-oxo-1H-indene-2-carboxylate
CID 15965724
tert-butyl N-[(2S)-2-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)ethyl]carbamate
CID 150385149
tert-butyl N-[(S)-cyano-(4-fluorophenyl)methyl]carbamate
CID 51723373
tert-butyl N-[2-acetyl-1-(4-fluorophenyl)-3-oxobutyl]carbamate
CID 58900587
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(S)-[(2S)-2-fluoro-3-oxo-1H-inden-2-yl]-(4-fluorophenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(S)-[(2S)-2-fluoro-3-oxo-1H-inden-2-yl]-(4-fluorophenyl)methyl]carbamate (CID 132937271) is tert-butyl N-[(S)-[(2S)-2-fluoro-3-oxo-1H-inden-2-yl]-(4-fluorophenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(S)-[(2S)-2-fluoro-3-oxo-1H-inden-2-yl]-(4-fluorophenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(S)-[(2S)-2-fluoro-3-oxo-1H-inden-2-yl]-(4-fluorophenyl)methyl]carbamate is CC(C)(C)OC(=O)N[C@@H](c1ccc(F)cc1)[C@@]1(F)Cc2ccccc2C1=O.
What is the InChIKey of tert-butyl N-[(S)-[(2S)-2-fluoro-3-oxo-1H-inden-2-yl]-(4-fluorophenyl)methyl]carbamate?
The InChIKey is JHGFGGIHPVJBCQ-UWJYYQICSA-N. The full InChI is InChI=1S/C21H21F2NO3/c1-20(2,3)27-19(26)24-17(13-8-10-15(22)11-9-13)21(23)12-14-6-4-5-7-16(14)18(21)25/h4-11,17H,12H2,1-3H3,(H,24,26)/t17-,21-/m0/s1.
What are the key properties of tert-butyl N-[(S)-[(2S)-2-fluoro-3-oxo-1H-inden-2-yl]-(4-fluorophenyl)methyl]carbamate?
tert-butyl N-[(S)-[(2S)-2-fluoro-3-oxo-1H-inden-2-yl]-(4-fluorophenyl)methyl]carbamate has a molecular weight of 373.40 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(S)-[(2S)-2-fluoro-3-oxo-1H-inden-2-yl]-(4-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 132937271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).