tert-butyl N-[4-[4-(2-hydroxyethyl)phenyl]but-3-enyl]carbamate

C17H25NO3 — CID 170490376

IUPACtert-butyl N-[4-[4-(2-hydroxyethyl)phenyl]but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1ccc(CCO)cc1
InChIInChI=1S/C17H25NO3/c1-17(2,3)21-16(20)18-12-5-4-6-14-7-9-15(10-8-14)11-13-19/h4,6-10,19H,5,11-13H2,1-3H3,(H,18,20)
InChIKeyYCGHMIZBHDOQKQ-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.15
Rot. Bonds6

About tert-butyl N-[4-[4-(2-hydroxyethyl)phenyl]but-3-enyl]carbamate

tert-butyl N-[4-[4-(2-hydroxyethyl)phenyl]but-3-enyl]carbamate (PubChem CID 170490376) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is tert-butyl N-[4-[4-(2-hydroxyethyl)phenyl]but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-(2-hydroxyethyl)phenyl]but-3-enyl]carbamate
PubChem CID170490376
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Nametert-butyl N-[4-[4-(2-hydroxyethyl)phenyl]but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1ccc(CCO)cc1
InChIInChI=1S/C17H25NO3/c1-17(2,3)21-16(20)18-12-5-4-6-14-7-9-15(10-8-14)11-13-19/h4,6-10,19H,5,11-13H2,1-3H3,(H,18,20)
InChIKeyYCGHMIZBHDOQKQ-UHFFFAOYSA-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-[4-[4-(cyanomethyl)phenyl]but-3-enyl]carbamate
CID 170490487
tert-butyl N-[2-[4-(2-hydroxyethyl)phenyl]ethyl]carbamate
CID 91185994
5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]phenyl]furan-2-carboxylic acid
CID 170491448
tert-butyl N-[4-[3-(hydroxymethyl)phenyl]but-3-enyl]carbamate
CID 170490056
tert-butyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169467097
methyl (E)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]prop-2-enoate
CID 141484456
2-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170490735
tert-butyl N-[4-(3-amino-4-methoxyphenyl)but-3-enyl]carbamate
CID 170490557
tert-butyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate
CID 170490032
tert-butyl N-[2-[4-(hydroxymethyl)phenyl]ethyl]carbamate
CID 22337080
5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzene-1,3-dicarboxylic acid
CID 170491283
tert-butyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170490014

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-(2-hydroxyethyl)phenyl]but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-(2-hydroxyethyl)phenyl]but-3-enyl]carbamate (CID 170490376) is tert-butyl N-[4-[4-(2-hydroxyethyl)phenyl]but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-(2-hydroxyethyl)phenyl]but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-(2-hydroxyethyl)phenyl]but-3-enyl]carbamate is CC(C)(C)OC(=O)NCCC=Cc1ccc(CCO)cc1.
What is the InChIKey of tert-butyl N-[4-[4-(2-hydroxyethyl)phenyl]but-3-enyl]carbamate?
The InChIKey is YCGHMIZBHDOQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-17(2,3)21-16(20)18-12-5-4-6-14-7-9-15(10-8-14)11-13-19/h4,6-10,19H,5,11-13H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl N-[4-[4-(2-hydroxyethyl)phenyl]but-3-enyl]carbamate?
tert-butyl N-[4-[4-(2-hydroxyethyl)phenyl]but-3-enyl]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-[4-[4-(2-hydroxyethyl)phenyl]but-3-enyl]carbamate is sourced from PubChem (CID 170490376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).