tert-butyl N-[2-(2-cyanopropan-2-ylamino)-2-oxo-1-phenylethyl]carbamate

C17H23N3O3 — CID 110605601

IUPACtert-butyl N-[2-(2-cyanopropan-2-ylamino)-2-oxo-1-phenylethyl]carbamate
SMILESCC(C)(C#N)NC(=O)C(NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C17H23N3O3/c1-16(2,3)23-15(22)19-13(12-9-7-6-8-10-12)14(21)20-17(4,5)11-18/h6-10,13H,1-5H3,(H,19,22)(H,20,21)
InChIKeyLIFAMDWAHCVAKN-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.67
Rot. Bonds4

About tert-butyl N-[2-(2-cyanopropan-2-ylamino)-2-oxo-1-phenylethyl]carbamate

tert-butyl N-[2-(2-cyanopropan-2-ylamino)-2-oxo-1-phenylethyl]carbamate (PubChem CID 110605601) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is tert-butyl N-[2-(2-cyanopropan-2-ylamino)-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2-cyanopropan-2-ylamino)-2-oxo-1-phenylethyl]carbamate
PubChem CID110605601
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Nametert-butyl N-[2-(2-cyanopropan-2-ylamino)-2-oxo-1-phenylethyl]carbamate
SMILESCC(C)(C#N)NC(=O)C(NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C17H23N3O3/c1-16(2,3)23-15(22)19-13(12-9-7-6-8-10-12)14(21)20-17(4,5)11-18/h6-10,13H,1-5H3,(H,19,22)(H,20,21)
InChIKeyLIFAMDWAHCVAKN-UHFFFAOYSA-N
XLogP2.67
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(2-hydrazinyl-2-oxo-1-phenylethyl)carbamate
CID 546260
2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-2-phenylacetic acid
CID 90120378
tert-butyl N-[2-(iodoamino)-2-oxo-1-phenylethyl]carbamate
CID 87741813
tert-butyl N-[2-(methoxyamino)-2-oxo-1-phenylethyl]carbamate
CID 110611851
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid;hydrochloride
CID 13017724
tert-butyl N-(3,3-dimethyl-2-oxo-1-phenylbutyl)carbamate
CID 15864552
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]benzoic acid
CID 67042611
tert-butyl N-[(1S)-2-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-oxo-1-phenylethyl]carbamate
CID 101461135
tert-butyl N-[2-(2-methylpropylamino)-2-oxo-1-phenylethyl]carbamate
CID 110406811
tert-butyl N-(2-amino-2-oxo-1-phenylethyl)carbamate;tert-butyl N-[cyano(phenyl)methyl]carbamate
CID 162021419
tert-butyl N-[(1S)-2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-2-oxo-1-phenylethyl]carbamate
CID 163242383
4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]benzoic acid
CID 172731528

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2-cyanopropan-2-ylamino)-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(2-cyanopropan-2-ylamino)-2-oxo-1-phenylethyl]carbamate (CID 110605601) is tert-butyl N-[2-(2-cyanopropan-2-ylamino)-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2-cyanopropan-2-ylamino)-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2-cyanopropan-2-ylamino)-2-oxo-1-phenylethyl]carbamate is CC(C)(C#N)NC(=O)C(NC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl N-[2-(2-cyanopropan-2-ylamino)-2-oxo-1-phenylethyl]carbamate?
The InChIKey is LIFAMDWAHCVAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-16(2,3)23-15(22)19-13(12-9-7-6-8-10-12)14(21)20-17(4,5)11-18/h6-10,13H,1-5H3,(H,19,22)(H,20,21).
What are the key properties of tert-butyl N-[2-(2-cyanopropan-2-ylamino)-2-oxo-1-phenylethyl]carbamate?
tert-butyl N-[2-(2-cyanopropan-2-ylamino)-2-oxo-1-phenylethyl]carbamate has a molecular weight of 317.39 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2-cyanopropan-2-ylamino)-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 110605601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).