tert-butyl N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluorophenyl)-4-oxobutan-2-yl]carbamate

C21H34FNO4Si — CID 86614118

IUPACtert-butyl N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluorophenyl)-4-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cccc(F)c1)[C@@H](C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H34FNO4Si/c1-20(2,3)26-19(25)23-17(13-15-10-9-11-16(22)12-15)18(14-24)27-28(7,8)21(4,5)6/h9-12,14,17-18H,13H2,1-8H3,(H,23,25)/t17-,18+/m0/s1
InChIKeyGJQCIUCPNVIROB-ZWKOTPCHSA-N
MW411.59 g/mol
LogP4.85
Rot. Bonds7

About tert-butyl N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluorophenyl)-4-oxobutan-2-yl]carbamate

tert-butyl N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluorophenyl)-4-oxobutan-2-yl]carbamate (PubChem CID 86614118) has the molecular formula C21H34FNO4Si and a molecular weight of 411.59 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluorophenyl)-4-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluorophenyl)-4-oxobutan-2-yl]carbamate
PubChem CID86614118
Molecular FormulaC21H34FNO4Si
Molecular Weight411.59 g/mol
Exact Mass411.22
IUPAC Nametert-butyl N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluorophenyl)-4-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cccc(F)c1)[C@@H](C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H34FNO4Si/c1-20(2,3)26-19(25)23-17(13-15-10-9-11-16(22)12-15)18(14-24)27-28(7,8)21(4,5)6/h9-12,14,17-18H,13H2,1-8H3,(H,23,25)/t17-,18+/m0/s1
InChIKeyGJQCIUCPNVIROB-ZWKOTPCHSA-N
XLogP4.85
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluorophenyl)-4-oxobutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-Fluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 21982291
propan-2-yl (2R)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 24879994
tert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-4-[(2,2,2-trifluoroacetyl)amino]butan-2-yl]carbamate
CID 53950930
propan-2-yl (2R)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 57410438
tert-butyl N-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-13-(2,5-difluorophenyl)-1-hydroxy-7,7-dimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxotridecan-2-yl]carbamate
CID 58075894
tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate
CID 59763320
tert-butyl N-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-fluoro-1-phenylbutan-2-yl]carbamate
CID 67270664
(R)-tert-butyl 3,4-bis(tert-butyldimethylsilyloxy)-1-fluoro-1-phenylbutan-2-ylcarbamate
CID 67270665
HOCO-bAla(2S-OTBDMS,3S-Bn(3-F))-tBu
CID 67305135
tert-butyl N-[(2S)-4-amino-1-(2-fluorophenyl)-3-hydroxy-4-oxobutan-2-yl]carbamate
CID 67636442
(2R,3S)-3-(2-fluorophenyl)-3-(propan-2-yloxycarbonylamino)-2-tri(propan-2-yl)silyloxypropanoic acid
CID 68942065
(2R,3S)-3-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxypropanoic acid
CID 68948646

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluorophenyl)-4-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluorophenyl)-4-oxobutan-2-yl]carbamate (CID 86614118) is tert-butyl N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluorophenyl)-4-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluorophenyl)-4-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluorophenyl)-4-oxobutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1cccc(F)c1)[C@@H](C=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluorophenyl)-4-oxobutan-2-yl]carbamate?
The InChIKey is GJQCIUCPNVIROB-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H34FNO4Si/c1-20(2,3)26-19(25)23-17(13-15-10-9-11-16(22)12-15)18(14-24)27-28(7,8)21(4,5)6/h9-12,14,17-18H,13H2,1-8H3,(H,23,25)/t17-,18+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluorophenyl)-4-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluorophenyl)-4-oxobutan-2-yl]carbamate has a molecular weight of 411.59 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluorophenyl)-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 86614118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).