tert-butyl N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]carbamate

C20H22FN3O3 — CID 162738562

IUPACtert-butyl N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]carbamate
SMILESCn1cc(-c2ccc(C[C@@H](C#N)NC(=O)OC(C)(C)C)c(F)c2)ccc1=O
InChIInChI=1S/C20H22FN3O3/c1-20(2,3)27-19(26)23-16(11-22)9-14-6-5-13(10-17(14)21)15-7-8-18(25)24(4)12-15/h5-8,10,12,16H,9H2,1-4H3,(H,23,26)/t16-/m0/s1
InChIKeyQCRIMVLHWNCSCK-INIZCTEOSA-N
MW371.41 g/mol
LogP3.15
Rot. Bonds4

About tert-butyl N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]carbamate

tert-butyl N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]carbamate (PubChem CID 162738562) has the molecular formula C20H22FN3O3 and a molecular weight of 371.41 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]carbamate
PubChem CID162738562
Molecular FormulaC20H22FN3O3
Molecular Weight371.41 g/mol
Exact Mass371.16
IUPAC Nametert-butyl N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]carbamate
SMILESCn1cc(-c2ccc(C[C@@H](C#N)NC(=O)OC(C)(C)C)c(F)c2)ccc1=O
InChIInChI=1S/C20H22FN3O3/c1-20(2,3)27-19(26)23-16(11-22)9-14-6-5-13(10-17(14)21)15-7-8-18(25)24(4)12-15/h5-8,10,12,16H,9H2,1-4H3,(H,23,26)/t16-/m0/s1
InChIKeyQCRIMVLHWNCSCK-INIZCTEOSA-N
XLogP3.15
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]carbamate
CID 175210971
tert-butyl N-[1-cyano-2-[2-fluoro-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)phenyl]ethyl]carbamate
CID 175406426
tert-butyl N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamate
CID 118260031
tert-butyl N-[(1S)-1-cyano-2-(4-methylphenyl)ethyl]carbamate
CID 138645608
tert-butyl N-[(1S)-1-cyano-2-[4-[(2S)-2-hydroxy-3-methyl-2H-1,3-benzoxazol-5-yl]-2-methoxyphenyl]ethyl]carbamate
CID 162738604
tert-butyl (1R,3S,4S)-3-[[1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90430164
tert-butyl (1R,3R,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-(3-oxo-1H-2-benzofuran-5-yl)phenyl]ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 146573319
tert-butyl N-[(1S)-1-cyano-2-[5-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)thiophen-2-yl]ethyl]carbamate
CID 162738707
tert-butyl (2S)-2-[[(1S)-1-cyano-2-[4-(4-dimethylphosphorylphenyl)-2-fluorophenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate
CID 162738538
tert-butyl (1R,3S,4S)-3-[[2-[4-(4-carbamoylphenyl)-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90430159
4-[4-[(2S)-2-cyano-2-[[(1R,3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]ethyl]-3-fluorophenyl]thiophene-2-carboxylic acid
CID 90443153
tert-butyl (2S)-2-[[1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate
CID 175406267

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]carbamate (CID 162738562) is tert-butyl N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]carbamate is Cn1cc(-c2ccc(C[C@@H](C#N)NC(=O)OC(C)(C)C)c(F)c2)ccc1=O.
What is the InChIKey of tert-butyl N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]carbamate?
The InChIKey is QCRIMVLHWNCSCK-INIZCTEOSA-N. The full InChI is InChI=1S/C20H22FN3O3/c1-20(2,3)27-19(26)23-16(11-22)9-14-6-5-13(10-17(14)21)15-7-8-18(25)24(4)12-15/h5-8,10,12,16H,9H2,1-4H3,(H,23,26)/t16-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]carbamate?
tert-butyl N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]carbamate has a molecular weight of 371.41 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]carbamate is sourced from PubChem (CID 162738562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).