tert-butyl N-but-3-ynyl-N-(1-phenylethyl)carbamate

C17H23NO2 — CID 132546673

IUPACtert-butyl N-but-3-ynyl-N-(1-phenylethyl)carbamate
SMILESC#CCCN(C(=O)OC(C)(C)C)C(C)c1ccccc1
InChIInChI=1S/C17H23NO2/c1-6-7-13-18(16(19)20-17(3,4)5)14(2)15-11-9-8-10-12-15/h1,8-12,14H,7,13H2,2-5H3
InChIKeyQHWARCRGOPDMRU-UHFFFAOYSA-N
MW273.38 g/mol
LogP4.01
Rot. Bonds4

About tert-butyl N-but-3-ynyl-N-(1-phenylethyl)carbamate

tert-butyl N-but-3-ynyl-N-(1-phenylethyl)carbamate (PubChem CID 132546673) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is tert-butyl N-but-3-ynyl-N-(1-phenylethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-but-3-ynyl-N-(1-phenylethyl)carbamate
PubChem CID132546673
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Nametert-butyl N-but-3-ynyl-N-(1-phenylethyl)carbamate
SMILESC#CCCN(C(=O)OC(C)(C)C)C(C)c1ccccc1
InChIInChI=1S/C17H23NO2/c1-6-7-13-18(16(19)20-17(3,4)5)14(2)15-11-9-8-10-12-15/h1,8-12,14H,7,13H2,2-5H3
InChIKeyQHWARCRGOPDMRU-UHFFFAOYSA-N
XLogP4.01
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 54.01
H-Bond Donors ≤ 50
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-nitro-N-(1-phenylethyl)carbamate
CID 174584487
tert-butyl N-[2-(1-phenylethylamino)ethyl]-N-propan-2-ylcarbamate
CID 107245596
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylpropyl)amino]propanoic acid
CID 156681988
tert-butyl N-[1-[4-(chloromethyl)phenyl]ethyl]-N-propylcarbamate
CID 170167324
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-1-phenylethyl]amino]-2-phenylacetate
CID 101155770
tert-butyl N-[(R)-deuterio(phenyl)methyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]carbamate
CID 136864069
N,2,2-trimethyl-N-[(1R)-1-phenylethyl]pent-4-ynamide
CID 99837862
tert-butyl N-[(2S,4R)-6-dimethoxyphosphoryl-2,4-dimethyl-5-oxohexyl]-N-[(1R)-1-phenylethyl]carbamate
CID 11271009
tert-butyl N-(2-azidoethyl)-N-benzhydrylcarbamate
CID 91325378
2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenylacetic acid
CID 172791429
tert-butyl N-(1-hydroxy-2-methyl-1-phenylhept-6-yn-3-yl)carbamate
CID 123595256
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 53399063

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-but-3-ynyl-N-(1-phenylethyl)carbamate?
The IUPAC name of tert-butyl N-but-3-ynyl-N-(1-phenylethyl)carbamate (CID 132546673) is tert-butyl N-but-3-ynyl-N-(1-phenylethyl)carbamate.
What is the SMILES notation for tert-butyl N-but-3-ynyl-N-(1-phenylethyl)carbamate?
The canonical SMILES for tert-butyl N-but-3-ynyl-N-(1-phenylethyl)carbamate is C#CCCN(C(=O)OC(C)(C)C)C(C)c1ccccc1.
What is the InChIKey of tert-butyl N-but-3-ynyl-N-(1-phenylethyl)carbamate?
The InChIKey is QHWARCRGOPDMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-6-7-13-18(16(19)20-17(3,4)5)14(2)15-11-9-8-10-12-15/h1,8-12,14H,7,13H2,2-5H3.
What are the key properties of tert-butyl N-but-3-ynyl-N-(1-phenylethyl)carbamate?
tert-butyl N-but-3-ynyl-N-(1-phenylethyl)carbamate has a molecular weight of 273.38 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-but-3-ynyl-N-(1-phenylethyl)carbamate is sourced from PubChem (CID 132546673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).