tert-butyl N-(1-hydroxy-1-phenylhex-5-yn-2-yl)carbamate

C17H23NO3 — CID 71572812

IUPACtert-butyl N-(1-hydroxy-1-phenylhex-5-yn-2-yl)carbamate
SMILESC#CCCC(NC(=O)OC(C)(C)C)C(O)c1ccccc1
InChIInChI=1S/C17H23NO3/c1-5-6-12-14(18-16(20)21-17(2,3)4)15(19)13-10-8-7-9-11-13/h1,7-11,14-15,19H,6,12H2,2-4H3,(H,18,20)
InChIKeyGNBAHXDALHEPGP-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.03
Rot. Bonds5

About tert-butyl N-(1-hydroxy-1-phenylhex-5-yn-2-yl)carbamate

tert-butyl N-(1-hydroxy-1-phenylhex-5-yn-2-yl)carbamate (PubChem CID 71572812) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is tert-butyl N-(1-hydroxy-1-phenylhex-5-yn-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-hydroxy-1-phenylhex-5-yn-2-yl)carbamate
PubChem CID71572812
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Nametert-butyl N-(1-hydroxy-1-phenylhex-5-yn-2-yl)carbamate
SMILESC#CCCC(NC(=O)OC(C)(C)C)C(O)c1ccccc1
InChIInChI=1S/C17H23NO3/c1-5-6-12-14(18-16(20)21-17(2,3)4)15(19)13-10-8-7-9-11-13/h1,7-11,14-15,19H,6,12H2,2-4H3,(H,18,20)
InChIKeyGNBAHXDALHEPGP-UHFFFAOYSA-N
XLogP3.03
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(1-hydroxy-2-methyl-1-phenylhept-6-yn-3-yl)carbamate
CID 123595256
tert-butyl N-(1-methoxy-1-phenylhex-5-yn-2-yl)carbamate
CID 123583307
tert-butyl N-(1-hydroxy-3-methylsulfonyl-1-phenylpropan-2-yl)carbamate
CID 67674138
tert-butyl N-[(1R,2R)-1-hydroxy-3-methyl-1-phenylbutan-2-yl]carbamate
CID 102037533
tert-butyl N-[4-amino-1-(4-aminophenyl)-1-hydroxybutan-2-yl]carbamate
CID 83928424
tert-butyl N-[4-amino-1-hydroxy-1-(3-hydroxyphenyl)butan-2-yl]carbamate
CID 83930270
tert-butyl N-[4-amino-1-hydroxy-1-(4-methylsulfanylphenyl)butan-2-yl]carbamate
CID 83935952
tert-butyl N-[(1R,2R)-1-carbamoyloxy-1-hydroxy-1-phenylhex-5-yn-2-yl]carbamate
CID 171482844
tert-butyl N-[2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-diphenylbutyl]carbamate
CID 15294700
tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605
tert-butyl N-[(E,1R,2S)-1-hydroxy-1,4-diphenylbut-3-en-2-yl]carbamate
CID 122224320
tert-butyl N-[(1R,2S)-1-cyano-4-methyl-1-phenylpentan-2-yl]carbamate
CID 101158096

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-hydroxy-1-phenylhex-5-yn-2-yl)carbamate?
The IUPAC name of tert-butyl N-(1-hydroxy-1-phenylhex-5-yn-2-yl)carbamate (CID 71572812) is tert-butyl N-(1-hydroxy-1-phenylhex-5-yn-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(1-hydroxy-1-phenylhex-5-yn-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(1-hydroxy-1-phenylhex-5-yn-2-yl)carbamate is C#CCCC(NC(=O)OC(C)(C)C)C(O)c1ccccc1.
What is the InChIKey of tert-butyl N-(1-hydroxy-1-phenylhex-5-yn-2-yl)carbamate?
The InChIKey is GNBAHXDALHEPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-5-6-12-14(18-16(20)21-17(2,3)4)15(19)13-10-8-7-9-11-13/h1,7-11,14-15,19H,6,12H2,2-4H3,(H,18,20).
What are the key properties of tert-butyl N-(1-hydroxy-1-phenylhex-5-yn-2-yl)carbamate?
tert-butyl N-(1-hydroxy-1-phenylhex-5-yn-2-yl)carbamate has a molecular weight of 289.38 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-hydroxy-1-phenylhex-5-yn-2-yl)carbamate is sourced from PubChem (CID 71572812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).