tert-butyl N-(1,4-diphenylbut-3-yn-2-yl)carbamate

C21H23NO2 — CID 122384994

IUPACtert-butyl N-(1,4-diphenylbut-3-yn-2-yl)carbamate
SMILESCC(C)(C)OC(=O)NC(C#Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H23NO2/c1-21(2,3)24-20(23)22-19(16-18-12-8-5-9-13-18)15-14-17-10-6-4-7-11-17/h4-13,19H,16H2,1-3H3,(H,22,23)
InChIKeyYDVPNHSKBUCPIQ-UHFFFAOYSA-N
MW321.42 g/mol
LogP4.17
Rot. Bonds3

About tert-butyl N-(1,4-diphenylbut-3-yn-2-yl)carbamate

tert-butyl N-(1,4-diphenylbut-3-yn-2-yl)carbamate (PubChem CID 122384994) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is tert-butyl N-(1,4-diphenylbut-3-yn-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1,4-diphenylbut-3-yn-2-yl)carbamate
PubChem CID122384994
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Nametert-butyl N-(1,4-diphenylbut-3-yn-2-yl)carbamate
SMILESCC(C)(C)OC(=O)NC(C#Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H23NO2/c1-21(2,3)24-20(23)22-19(16-18-12-8-5-9-13-18)15-14-17-10-6-4-7-11-17/h4-13,19H,16H2,1-3H3,(H,22,23)
InChIKeyYDVPNHSKBUCPIQ-UHFFFAOYSA-N
XLogP4.17
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;sulfane
CID 159653133
tert-butyl N-[(2S,3R)-1-hydroxy-3-methoxy-5-phenylpent-4-yn-2-yl]carbamate
CID 10756971
tert-butyl N-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]selanyl-3-phenylpropan-2-yl]carbamate
CID 102155876
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
tert-butyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 58912430
tert-butyl N-[1-[(3S)-2-oxopiperidin-3-yl]-4-phenylbut-3-yn-2-yl]carbamate
CID 172548452
methane;methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(2-phenylethynylsulfanyl)propanoate
CID 175425688
methane;methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(2-phenylethynylsulfanyl)propanoate
CID 175909129
methyl (2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-5-phenylpent-4-ynoate
CID 175252528
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
tert-butyl N-(2-phenyl-1-trimethylsilylethyl)carbamate
CID 22399693
CID 101486195
CID 101486195

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1,4-diphenylbut-3-yn-2-yl)carbamate?
The IUPAC name of tert-butyl N-(1,4-diphenylbut-3-yn-2-yl)carbamate (CID 122384994) is tert-butyl N-(1,4-diphenylbut-3-yn-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(1,4-diphenylbut-3-yn-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(1,4-diphenylbut-3-yn-2-yl)carbamate is CC(C)(C)OC(=O)NC(C#Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of tert-butyl N-(1,4-diphenylbut-3-yn-2-yl)carbamate?
The InChIKey is YDVPNHSKBUCPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2/c1-21(2,3)24-20(23)22-19(16-18-12-8-5-9-13-18)15-14-17-10-6-4-7-11-17/h4-13,19H,16H2,1-3H3,(H,22,23).
What are the key properties of tert-butyl N-(1,4-diphenylbut-3-yn-2-yl)carbamate?
tert-butyl N-(1,4-diphenylbut-3-yn-2-yl)carbamate has a molecular weight of 321.42 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1,4-diphenylbut-3-yn-2-yl)carbamate is sourced from PubChem (CID 122384994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).