tert-butyl N-[(1S)-1-cyano-2-(4-methylphenyl)ethyl]carbamate

C15H20N2O2 — CID 138645608

IUPACtert-butyl N-[(1S)-1-cyano-2-(4-methylphenyl)ethyl]carbamate
SMILESCc1ccc(C[C@@H](C#N)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C15H20N2O2/c1-11-5-7-12(8-6-11)9-13(10-16)17-14(18)19-15(2,3)4/h5-8,13H,9H2,1-4H3,(H,17,18)/t13-/m0/s1
InChIKeyYVMRGGKMZDWCNP-ZDUSSCGKSA-N
MW260.34 g/mol
LogP2.95
Rot. Bonds3

About tert-butyl N-[(1S)-1-cyano-2-(4-methylphenyl)ethyl]carbamate

tert-butyl N-[(1S)-1-cyano-2-(4-methylphenyl)ethyl]carbamate (PubChem CID 138645608) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-cyano-2-(4-methylphenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-cyano-2-(4-methylphenyl)ethyl]carbamate
PubChem CID138645608
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Nametert-butyl N-[(1S)-1-cyano-2-(4-methylphenyl)ethyl]carbamate
SMILESCc1ccc(C[C@@H](C#N)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C15H20N2O2/c1-11-5-7-12(8-6-11)9-13(10-16)17-14(18)19-15(2,3)4/h5-8,13H,9H2,1-4H3,(H,17,18)/t13-/m0/s1
InChIKeyYVMRGGKMZDWCNP-ZDUSSCGKSA-N
XLogP2.95
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamate
CID 118260031
ethane;3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 176967438
tert-butyl N-[1-amino-3-(4-methylphenyl)propan-2-yl]carbamate
CID 84729717
tert-butyl N-[(1S)-1-cyano-2-[4-[2-[methyl(2-methylprop-2-enoyl)amino]acetyl]phenyl]ethyl]carbamate
CID 89032365
ethyl (2S)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 89458542
(2S)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154814740
tert-butyl N-[(2S)-7-[[1-cyano-2-(4-prop-1-en-2-ylphenyl)ethyl]amino]-7-oxoheptan-2-yl]carbamate
CID 130280624
methyl (3R)-4-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 100991768
methyl (2R)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135055605
tert-butyl N-[3-[(4-methylphenyl)methyl]pentan-2-yl]carbamate
CID 177166633
tert-butyl N-[2-(5-bromothiophen-2-yl)-1-cyanoethyl]carbamate
CID 175406192
tert-butyl N-[(1S)-1-cyano-3,3-dimethylbutyl]carbamate
CID 129050700

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-cyano-2-(4-methylphenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-cyano-2-(4-methylphenyl)ethyl]carbamate (CID 138645608) is tert-butyl N-[(1S)-1-cyano-2-(4-methylphenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-cyano-2-(4-methylphenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-cyano-2-(4-methylphenyl)ethyl]carbamate is Cc1ccc(C[C@@H](C#N)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[(1S)-1-cyano-2-(4-methylphenyl)ethyl]carbamate?
The InChIKey is YVMRGGKMZDWCNP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-11-5-7-12(8-6-11)9-13(10-16)17-14(18)19-15(2,3)4/h5-8,13H,9H2,1-4H3,(H,17,18)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-cyano-2-(4-methylphenyl)ethyl]carbamate?
tert-butyl N-[(1S)-1-cyano-2-(4-methylphenyl)ethyl]carbamate has a molecular weight of 260.34 g/mol, XLogP of 2.95, 3 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-cyano-2-(4-methylphenyl)ethyl]carbamate is sourced from PubChem (CID 138645608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).