tert-butyl N-[(1R)-2,2-dicyano-1-phenylethyl]carbamate

C15H17N3O2 — CID 122398460

IUPACtert-butyl N-[(1R)-2,2-dicyano-1-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccccc1)C(C#N)C#N
InChIInChI=1S/C15H17N3O2/c1-15(2,3)20-14(19)18-13(12(9-16)10-17)11-7-5-4-6-8-11/h4-8,12-13H,1-3H3,(H,18,19)/t13-/m0/s1
InChIKeyJAMLVOFISSYKLZ-ZDUSSCGKSA-N
MW271.32 g/mol
LogP2.92
Rot. Bonds3

About tert-butyl N-[(1R)-2,2-dicyano-1-phenylethyl]carbamate

tert-butyl N-[(1R)-2,2-dicyano-1-phenylethyl]carbamate (PubChem CID 122398460) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is tert-butyl N-[(1R)-2,2-dicyano-1-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-2,2-dicyano-1-phenylethyl]carbamate
PubChem CID122398460
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Nametert-butyl N-[(1R)-2,2-dicyano-1-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccccc1)C(C#N)C#N
InChIInChI=1S/C15H17N3O2/c1-15(2,3)20-14(19)18-13(12(9-16)10-17)11-7-5-4-6-8-11/h4-8,12-13H,1-3H3,(H,18,19)/t13-/m0/s1
InChIKeyJAMLVOFISSYKLZ-ZDUSSCGKSA-N
XLogP2.92
TPSA85.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-diphenylbutyl]carbamate
CID 15294700
2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 56828048
tert-butyl N-[(1R,2R)-2-amino-1-phenylpropyl]carbamate
CID 102077726
tert-butyl N-(2-amino-2-hydroxy-1-phenylethyl)carbamate
CID 20805642
tert-butyl N-(4,4-dicyano-2-methyl-1,3-diphenylbut-3-enyl)carbamate
CID 135004110
tert-butyl N-(2-ethyl-1-phenylbutyl)carbamate
CID 18378512
(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 7010686
tert-butyl N-(2-methyl-3-oxo-1-phenylpropyl)carbamate
CID 24788666
tert-butyl N-[(1R,2R)-2-nitro-1-phenylpropyl]carbamate
CID 102077718
tert-butyl N-(2-fluoro-3-oxo-1,3-diphenylpropyl)carbamate
CID 135034070
tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605
(1S,2R)-1-amino-1-phenylpropan-2-ol;tert-butyl N-[(1S,2R)-2-hydroxy-1-phenylpropyl]carbamate
CID 157326736

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-2,2-dicyano-1-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-2,2-dicyano-1-phenylethyl]carbamate (CID 122398460) is tert-butyl N-[(1R)-2,2-dicyano-1-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-2,2-dicyano-1-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-2,2-dicyano-1-phenylethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](c1ccccc1)C(C#N)C#N.
What is the InChIKey of tert-butyl N-[(1R)-2,2-dicyano-1-phenylethyl]carbamate?
The InChIKey is JAMLVOFISSYKLZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-15(2,3)20-14(19)18-13(12(9-16)10-17)11-7-5-4-6-8-11/h4-8,12-13H,1-3H3,(H,18,19)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(1R)-2,2-dicyano-1-phenylethyl]carbamate?
tert-butyl N-[(1R)-2,2-dicyano-1-phenylethyl]carbamate has a molecular weight of 271.32 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-2,2-dicyano-1-phenylethyl]carbamate is sourced from PubChem (CID 122398460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).