tert-butyl N-[(2R,3S)-5,5-dicyano-2-(2-fluorophenyl)-3-methoxyhexan-2-yl]carbamate

C20H26FN3O3 — CID 126733632

IUPACtert-butyl N-[(2R,3S)-5,5-dicyano-2-(2-fluorophenyl)-3-methoxyhexan-2-yl]carbamate
SMILESCO[C@@H](CC(C)(C#N)C#N)[C@](C)(NC(=O)OC(C)(C)C)c1ccccc1F
InChIInChI=1S/C20H26FN3O3/c1-18(2,3)27-17(25)24-20(5,14-9-7-8-10-15(14)21)16(26-6)11-19(4,12-22)13-23/h7-10,16H,11H2,1-6H3,(H,24,25)/t16-,20+/m0/s1
InChIKeyFBOBDPUXFISEDV-OXJNMPFZSA-N
MW375.44 g/mol
LogP4.02
Rot. Bonds6

About tert-butyl N-[(2R,3S)-5,5-dicyano-2-(2-fluorophenyl)-3-methoxyhexan-2-yl]carbamate

tert-butyl N-[(2R,3S)-5,5-dicyano-2-(2-fluorophenyl)-3-methoxyhexan-2-yl]carbamate (PubChem CID 126733632) has the molecular formula C20H26FN3O3 and a molecular weight of 375.44 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S)-5,5-dicyano-2-(2-fluorophenyl)-3-methoxyhexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3S)-5,5-dicyano-2-(2-fluorophenyl)-3-methoxyhexan-2-yl]carbamate
PubChem CID126733632
Molecular FormulaC20H26FN3O3
Molecular Weight375.44 g/mol
Exact Mass375.20
IUPAC Nametert-butyl N-[(2R,3S)-5,5-dicyano-2-(2-fluorophenyl)-3-methoxyhexan-2-yl]carbamate
SMILESCO[C@@H](CC(C)(C#N)C#N)[C@](C)(NC(=O)OC(C)(C)C)c1ccccc1F
InChIInChI=1S/C20H26FN3O3/c1-18(2,3)27-17(25)24-20(5,14-9-7-8-10-15(14)21)16(26-6)11-19(4,12-22)13-23/h7-10,16H,11H2,1-6H3,(H,24,25)/t16-,20+/m0/s1
InChIKeyFBOBDPUXFISEDV-OXJNMPFZSA-N
XLogP4.02
TPSA95.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2R,3S)-5,5-dicyano-2-(2-fluorophenyl)-3-methoxyhexan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2R)-5-cyano-2-(2-fluorophenyl)-3-methoxy-5-methylsulfonylhexan-2-yl]carbamate
CID 126733567
tert-butyl N-[(2R)-5-cyano-2-(2-fluorophenyl)-3-methoxy-5-methylsulfonylpentan-2-yl]carbamate
CID 126733566
methyl (3R)-3-(2-fluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 126734031
ethyl (2R,3R)-2-fluoro-3-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 126693356
cyanomethyl-[3,3-difluoro-2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid
CID 123263747
tert-butyl N-[(2R)-3,3-difluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate
CID 140946098
tert-butyl N-[(2S)-5-cyano-5-ethylsulfonyl-6-fluoro-2-(2-fluorophenyl)hexan-2-yl]carbamate
CID 162462200
tert-butyl N-(1-chloro-1-cyano-2-phenylethyl)carbamate
CID 68787554
tert-butyl N-[2-(2-fluorophenyl)-2-(hydroxymethyl)-4-methoxybutyl]carbamate
CID 106507148
methyl 2-(2-fluorophenyl)-2-(prop-2-ynylamino)propanoate
CID 62367199
tert-butyl N-[2-(2-fluorophenoxy)ethyl]carbamate
CID 54333211
tert-butyl N-[[2-(2-fluorophenyl)azetidin-2-yl]methyl]carbamate
CID 115059181

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S)-5,5-dicyano-2-(2-fluorophenyl)-3-methoxyhexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3S)-5,5-dicyano-2-(2-fluorophenyl)-3-methoxyhexan-2-yl]carbamate (CID 126733632) is tert-butyl N-[(2R,3S)-5,5-dicyano-2-(2-fluorophenyl)-3-methoxyhexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3S)-5,5-dicyano-2-(2-fluorophenyl)-3-methoxyhexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3S)-5,5-dicyano-2-(2-fluorophenyl)-3-methoxyhexan-2-yl]carbamate is CO[C@@H](CC(C)(C#N)C#N)[C@](C)(NC(=O)OC(C)(C)C)c1ccccc1F.
What is the InChIKey of tert-butyl N-[(2R,3S)-5,5-dicyano-2-(2-fluorophenyl)-3-methoxyhexan-2-yl]carbamate?
The InChIKey is FBOBDPUXFISEDV-OXJNMPFZSA-N. The full InChI is InChI=1S/C20H26FN3O3/c1-18(2,3)27-17(25)24-20(5,14-9-7-8-10-15(14)21)16(26-6)11-19(4,12-22)13-23/h7-10,16H,11H2,1-6H3,(H,24,25)/t16-,20+/m0/s1.
What are the key properties of tert-butyl N-[(2R,3S)-5,5-dicyano-2-(2-fluorophenyl)-3-methoxyhexan-2-yl]carbamate?
tert-butyl N-[(2R,3S)-5,5-dicyano-2-(2-fluorophenyl)-3-methoxyhexan-2-yl]carbamate has a molecular weight of 375.44 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3S)-5,5-dicyano-2-(2-fluorophenyl)-3-methoxyhexan-2-yl]carbamate is sourced from PubChem (CID 126733632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).