tert-butyl N-[(1S)-1-(4-cyanophenyl)ethyl]carbamate

C14H18N2O2 — CID 59462304

IUPACtert-butyl N-[(1S)-1-(4-cyanophenyl)ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1ccc(C#N)cc1
InChIInChI=1S/C14H18N2O2/c1-10(16-13(17)18-14(2,3)4)12-7-5-11(9-15)6-8-12/h5-8,10H,1-4H3,(H,16,17)/t10-/m0/s1
InChIKeySYCYTDVODOGBBU-JTQLQIEISA-N
MW246.31 g/mol
LogP3.14
Rot. Bonds2

About tert-butyl N-[(1S)-1-(4-cyanophenyl)ethyl]carbamate

tert-butyl N-[(1S)-1-(4-cyanophenyl)ethyl]carbamate (PubChem CID 59462304) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(4-cyanophenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(4-cyanophenyl)ethyl]carbamate
PubChem CID59462304
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Nametert-butyl N-[(1S)-1-(4-cyanophenyl)ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1ccc(C#N)cc1
InChIInChI=1S/C14H18N2O2/c1-10(16-13(17)18-14(2,3)4)12-7-5-11(9-15)6-8-12/h5-8,10H,1-4H3,(H,16,17)/t10-/m0/s1
InChIKeySYCYTDVODOGBBU-JTQLQIEISA-N
XLogP3.14
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[1-(3-cyano-5-fluorophenyl)ethyl]carbamate
CID 86651093
tert-butyl N-[(1S)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamate
CID 124648636
tert-butyl N-[(1S)-1-(4-chlorophenyl)ethyl]carbamate
CID 81353770
tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate
CID 52987808
tert-butyl N-[1-(4-fluorophenyl)ethyl]carbamate
CID 63787964
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-(4-cyanophenyl)ethyl]urea
CID 94023184
tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;sulfane
CID 158971973
tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605
tert-butyl N-[(1S)-1-(4-nitrophenyl)ethyl]carbamate
CID 54477088
tert-butyl N-[1-[4-(hydroxymethyl)phenyl]ethyl]carbamate
CID 58393122
tert-butyl N-[2-[2-[[(1R)-1-(4-cyanophenyl)ethyl]carbamoyl]phenyl]ethyl]carbamate
CID 167894250
tert-butyl N-[(1R)-1-(4-cyanophenyl)-2-phenylethyl]carbamate
CID 102141553

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(4-cyanophenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(4-cyanophenyl)ethyl]carbamate (CID 59462304) is tert-butyl N-[(1S)-1-(4-cyanophenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(4-cyanophenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(4-cyanophenyl)ethyl]carbamate is C[C@H](NC(=O)OC(C)(C)C)c1ccc(C#N)cc1.
What is the InChIKey of tert-butyl N-[(1S)-1-(4-cyanophenyl)ethyl]carbamate?
The InChIKey is SYCYTDVODOGBBU-JTQLQIEISA-N. The full InChI is InChI=1S/C14H18N2O2/c1-10(16-13(17)18-14(2,3)4)12-7-5-11(9-15)6-8-12/h5-8,10H,1-4H3,(H,16,17)/t10-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-(4-cyanophenyl)ethyl]carbamate?
tert-butyl N-[(1S)-1-(4-cyanophenyl)ethyl]carbamate has a molecular weight of 246.31 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(4-cyanophenyl)ethyl]carbamate is sourced from PubChem (CID 59462304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).