tert-butyl N-(1-cyano-5-phenylpent-4-yn-2-yl)carbamate

C17H20N2O2 — CID 138963266

IUPACtert-butyl N-(1-cyano-5-phenylpent-4-yn-2-yl)carbamate
SMILESCC(C)(C)OC(=O)NC(CC#N)CC#Cc1ccccc1
InChIInChI=1S/C17H20N2O2/c1-17(2,3)21-16(20)19-15(12-13-18)11-7-10-14-8-5-4-6-9-14/h4-6,8-9,15H,11-12H2,1-3H3,(H,19,20)
InChIKeyULTQOGNXLPBUKF-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.24
Rot. Bonds3

About tert-butyl N-(1-cyano-5-phenylpent-4-yn-2-yl)carbamate

tert-butyl N-(1-cyano-5-phenylpent-4-yn-2-yl)carbamate (PubChem CID 138963266) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is tert-butyl N-(1-cyano-5-phenylpent-4-yn-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-cyano-5-phenylpent-4-yn-2-yl)carbamate
PubChem CID138963266
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Nametert-butyl N-(1-cyano-5-phenylpent-4-yn-2-yl)carbamate
SMILESCC(C)(C)OC(=O)NC(CC#N)CC#Cc1ccccc1
InChIInChI=1S/C17H20N2O2/c1-17(2,3)21-16(20)19-15(12-13-18)11-7-10-14-8-5-4-6-9-14/h4-6,8-9,15H,11-12H2,1-3H3,(H,19,20)
InChIKeyULTQOGNXLPBUKF-UHFFFAOYSA-N
XLogP3.24
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-(1-cyano-5-phenylpent-4-yn-2-yl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-(1-cyano-4-phenylmethoxybutan-2-yl)carbamate
CID 67006793
tert-butyl N-(1-cyano-4-methylpentan-2-yl)carbamate
CID 14925138
methyl (2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-5-phenylpent-4-ynoate
CID 175252528
tert-butyl N-[(2S,3R)-4-cyano-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 68888451
tert-butyl N-[1-cyano-3-(4-methoxyphenyl)propan-2-yl]carbamate
CID 135255227
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhept-6-ynoate
CID 11244437
tert-butyl N-(1,4-diphenylbut-3-yn-2-yl)carbamate
CID 122384994
tert-butyl N-[(2S)-1-(cyanomethylamino)-5-(2-methoxyphenyl)-1-oxopent-4-yn-2-yl]carbamate
CID 134901970
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhex-5-ynoate
CID 134868456
tert-butyl N-(7-phenylhept-6-ynyl)carbamate
CID 12035507
tert-butyl N-[(2S,3R)-1-hydroxy-3-methoxy-5-phenylpent-4-yn-2-yl]carbamate
CID 10756971
tert-butyl N-(2-cyano-1-methylsulfanylethyl)carbamate;ethane;1,4-xylene
CID 170754495

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-cyano-5-phenylpent-4-yn-2-yl)carbamate?
The IUPAC name of tert-butyl N-(1-cyano-5-phenylpent-4-yn-2-yl)carbamate (CID 138963266) is tert-butyl N-(1-cyano-5-phenylpent-4-yn-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(1-cyano-5-phenylpent-4-yn-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(1-cyano-5-phenylpent-4-yn-2-yl)carbamate is CC(C)(C)OC(=O)NC(CC#N)CC#Cc1ccccc1.
What is the InChIKey of tert-butyl N-(1-cyano-5-phenylpent-4-yn-2-yl)carbamate?
The InChIKey is ULTQOGNXLPBUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-17(2,3)21-16(20)19-15(12-13-18)11-7-10-14-8-5-4-6-9-14/h4-6,8-9,15H,11-12H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl N-(1-cyano-5-phenylpent-4-yn-2-yl)carbamate?
tert-butyl N-(1-cyano-5-phenylpent-4-yn-2-yl)carbamate has a molecular weight of 284.36 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-cyano-5-phenylpent-4-yn-2-yl)carbamate is sourced from PubChem (CID 138963266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).