tert-butyl N-[3-[2-[(E)-3-hydroxyprop-1-enyl]phenyl]propyl]carbamate

C17H25NO3 — CID 58241890

IUPACtert-butyl N-[3-[2-[(E)-3-hydroxyprop-1-enyl]phenyl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCc1ccccc1/C=C/CO
InChIInChI=1S/C17H25NO3/c1-17(2,3)21-16(20)18-12-6-10-14-8-4-5-9-15(14)11-7-13-19/h4-5,7-9,11,19H,6,10,12-13H2,1-3H3,(H,18,20)/b11-7+
InChIKeyYKOUOZIWTZEBIY-YRNVUSSQSA-N
MW291.39 g/mol
LogP3.15
Rot. Bonds6

About tert-butyl N-[3-[2-[(E)-3-hydroxyprop-1-enyl]phenyl]propyl]carbamate

tert-butyl N-[3-[2-[(E)-3-hydroxyprop-1-enyl]phenyl]propyl]carbamate (PubChem CID 58241890) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[(E)-3-hydroxyprop-1-enyl]phenyl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-[(E)-3-hydroxyprop-1-enyl]phenyl]propyl]carbamate
PubChem CID58241890
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Nametert-butyl N-[3-[2-[(E)-3-hydroxyprop-1-enyl]phenyl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCc1ccccc1/C=C/CO
InChIInChI=1S/C17H25NO3/c1-17(2,3)21-16(20)18-12-6-10-14-8-4-5-9-15(14)11-7-13-19/h4-5,7-9,11,19H,6,10,12-13H2,1-3H3,(H,18,20)/b11-7+
InChIKeyYKOUOZIWTZEBIY-YRNVUSSQSA-N
XLogP3.15
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[2-(2-hydroxyethyl)phenyl]prop-2-enyl]carbamate
CID 169467425
tert-butyl N-[3-[2-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169467099
tert-butyl N-[3-[2-(2-hydroxyethylamino)phenyl]propyl]carbamate
CID 123143474
tert-butyl N-[2-[2-(2-hydroxyethyl)phenyl]ethyl]carbamate
CID 141182923
tert-butyl N-[3-[2-[(2R)-butan-2-yl]oxyphenyl]propyl]carbamate
CID 134451823
tert-butyl N-[4-[2-fluoro-3-(hydroxymethyl)phenyl]but-3-enyl]carbamate
CID 170490347
tert-butyl N-[3-[2,5-diamino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propyl]carbamate
CID 143983002
benzyl N-[4-[2-(3-hydroxypropyl)phenyl]but-3-enyl]carbamate
CID 170494351
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinoline-2-carboxylic acid
CID 157399195
tert-butyl N-[3-(2,4-dichlorophenyl)propyl]carbamate
CID 91048195
tert-butyl N-[2-[(Z)-2-[2-(hydroxymethyl)phenyl]ethenyl]phenyl]carbamate
CID 134839697
tert-butyl N-[3-(4-methylphenyl)propyl]carbamate
CID 142219168

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[(E)-3-hydroxyprop-1-enyl]phenyl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-[(E)-3-hydroxyprop-1-enyl]phenyl]propyl]carbamate (CID 58241890) is tert-butyl N-[3-[2-[(E)-3-hydroxyprop-1-enyl]phenyl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-[(E)-3-hydroxyprop-1-enyl]phenyl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-[(E)-3-hydroxyprop-1-enyl]phenyl]propyl]carbamate is CC(C)(C)OC(=O)NCCCc1ccccc1/C=C/CO.
What is the InChIKey of tert-butyl N-[3-[2-[(E)-3-hydroxyprop-1-enyl]phenyl]propyl]carbamate?
The InChIKey is YKOUOZIWTZEBIY-YRNVUSSQSA-N. The full InChI is InChI=1S/C17H25NO3/c1-17(2,3)21-16(20)18-12-6-10-14-8-4-5-9-15(14)11-7-13-19/h4-5,7-9,11,19H,6,10,12-13H2,1-3H3,(H,18,20)/b11-7+.
What are the key properties of tert-butyl N-[3-[2-[(E)-3-hydroxyprop-1-enyl]phenyl]propyl]carbamate?
tert-butyl N-[3-[2-[(E)-3-hydroxyprop-1-enyl]phenyl]propyl]carbamate has a molecular weight of 291.39 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-[(E)-3-hydroxyprop-1-enyl]phenyl]propyl]carbamate is sourced from PubChem (CID 58241890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).