tert-butyl N-(1-phenyloct-3-yn-2-yloxy)carbamate

C19H27NO3 — CID 11449939

IUPACtert-butyl N-(1-phenyloct-3-yn-2-yloxy)carbamate
SMILESCCCCC#CC(Cc1ccccc1)ONC(=O)OC(C)(C)C
InChIInChI=1S/C19H27NO3/c1-5-6-7-11-14-17(15-16-12-9-8-10-13-16)23-20-18(21)22-19(2,3)4/h8-10,12-13,17H,5-7,15H2,1-4H3,(H,20,21)
InChIKeyYZISWYVSPFXJCB-UHFFFAOYSA-N
MW317.43 g/mol
LogP4.25
Rot. Bonds6

About tert-butyl N-(1-phenyloct-3-yn-2-yloxy)carbamate

tert-butyl N-(1-phenyloct-3-yn-2-yloxy)carbamate (PubChem CID 11449939) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is tert-butyl N-(1-phenyloct-3-yn-2-yloxy)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-phenyloct-3-yn-2-yloxy)carbamate
PubChem CID11449939
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Nametert-butyl N-(1-phenyloct-3-yn-2-yloxy)carbamate
SMILESCCCCC#CC(Cc1ccccc1)ONC(=O)OC(C)(C)C
InChIInChI=1S/C19H27NO3/c1-5-6-7-11-14-17(15-16-12-9-8-10-13-16)23-20-18(21)22-19(2,3)4/h8-10,12-13,17H,5-7,15H2,1-4H3,(H,20,21)
InChIKeyYZISWYVSPFXJCB-UHFFFAOYSA-N
XLogP4.25
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonylamino]dodec-7-yn-6-yl benzoate
CID 102046918
butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 71223995
tert-butyl N-(3-butyl-3-hydroxy-1-phenylheptan-2-yl)carbamate
CID 174995106
tert-butyl N-[(2S)-3-oxo-1-phenyloctan-2-yl]carbamate
CID 15858562
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 14420168
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
tert-butyl N-(2-benzyl-3-oxohexyl)carbamate
CID 11208944
tert-butyl N-[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]-3-phenylpropan-2-yl]carbamate
CID 54313054
2-octyldecyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 168741355
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 12879039
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-phenylbutanoate
CID 101174763
tert-butyl N-[(2S)-4-(butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 69027551

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-phenyloct-3-yn-2-yloxy)carbamate?
The IUPAC name of tert-butyl N-(1-phenyloct-3-yn-2-yloxy)carbamate (CID 11449939) is tert-butyl N-(1-phenyloct-3-yn-2-yloxy)carbamate.
What is the SMILES notation for tert-butyl N-(1-phenyloct-3-yn-2-yloxy)carbamate?
The canonical SMILES for tert-butyl N-(1-phenyloct-3-yn-2-yloxy)carbamate is CCCCC#CC(Cc1ccccc1)ONC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(1-phenyloct-3-yn-2-yloxy)carbamate?
The InChIKey is YZISWYVSPFXJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3/c1-5-6-7-11-14-17(15-16-12-9-8-10-13-16)23-20-18(21)22-19(2,3)4/h8-10,12-13,17H,5-7,15H2,1-4H3,(H,20,21).
What are the key properties of tert-butyl N-(1-phenyloct-3-yn-2-yloxy)carbamate?
tert-butyl N-(1-phenyloct-3-yn-2-yloxy)carbamate has a molecular weight of 317.43 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-phenyloct-3-yn-2-yloxy)carbamate is sourced from PubChem (CID 11449939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).