tert-butyl N-[(S)-cyano-(4-fluorophenyl)methyl]carbamate

C13H15FN2O2 — CID 51723373

IUPACtert-butyl N-[(S)-cyano-(4-fluorophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C#N)c1ccc(F)cc1
InChIInChI=1S/C13H15FN2O2/c1-13(2,3)18-12(17)16-11(8-15)9-4-6-10(14)7-5-9/h4-7,11H,1-3H3,(H,16,17)/t11-/m1/s1
InChIKeyKQBSNWWWJORUED-LLVKDONJSA-N
MW250.27 g/mol
LogP2.92
Rot. Bonds2

About tert-butyl N-[(S)-cyano-(4-fluorophenyl)methyl]carbamate

tert-butyl N-[(S)-cyano-(4-fluorophenyl)methyl]carbamate (PubChem CID 51723373) has the molecular formula C13H15FN2O2 and a molecular weight of 250.27 g/mol. Its IUPAC name is tert-butyl N-[(S)-cyano-(4-fluorophenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(S)-cyano-(4-fluorophenyl)methyl]carbamate
PubChem CID51723373
Molecular FormulaC13H15FN2O2
Molecular Weight250.27 g/mol
Exact Mass250.11
IUPAC Nametert-butyl N-[(S)-cyano-(4-fluorophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C#N)c1ccc(F)cc1
InChIInChI=1S/C13H15FN2O2/c1-13(2,3)18-12(17)16-11(8-15)9-4-6-10(14)7-5-9/h4-7,11H,1-3H3,(H,16,17)/t11-/m1/s1
InChIKeyKQBSNWWWJORUED-LLVKDONJSA-N
XLogP2.92
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(4-chlorophenyl)-cyanomethyl]carbamate
CID 11242589
tert-butyl N-[1-(4-fluorophenyl)ethyl]carbamate
CID 63787964
tert-butyl N-(2-amino-2-oxo-1-phenylethyl)carbamate;tert-butyl N-[cyano(phenyl)methyl]carbamate
CID 162021419
(3R)-3-(4-fluorophenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 125458102
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
prop-2-ynyl (2R)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 46703414
methyl (3R)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 118046253
tert-butyl N-[1-(4-fluorophenyl)-3-oxopropyl]carbamate
CID 87517923
3-(4-fluorophenyl)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 167741154
tert-butyl N-[(R)-(4-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]carbamate
CID 154719648
tert-butyl N-[2-[di(propan-2-yl)amino]-1-(4-fluorophenyl)-2-oxoethyl]carbamate
CID 22959070

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(S)-cyano-(4-fluorophenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(S)-cyano-(4-fluorophenyl)methyl]carbamate (CID 51723373) is tert-butyl N-[(S)-cyano-(4-fluorophenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(S)-cyano-(4-fluorophenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(S)-cyano-(4-fluorophenyl)methyl]carbamate is CC(C)(C)OC(=O)N[C@H](C#N)c1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[(S)-cyano-(4-fluorophenyl)methyl]carbamate?
The InChIKey is KQBSNWWWJORUED-LLVKDONJSA-N. The full InChI is InChI=1S/C13H15FN2O2/c1-13(2,3)18-12(17)16-11(8-15)9-4-6-10(14)7-5-9/h4-7,11H,1-3H3,(H,16,17)/t11-/m1/s1.
What are the key properties of tert-butyl N-[(S)-cyano-(4-fluorophenyl)methyl]carbamate?
tert-butyl N-[(S)-cyano-(4-fluorophenyl)methyl]carbamate has a molecular weight of 250.27 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(S)-cyano-(4-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 51723373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).