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

C16H23NO3 — CID 170490056

IUPACtert-butyl N-[4-[3-(hydroxymethyl)phenyl]but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1cccc(CO)c1
InChIInChI=1S/C16H23NO3/c1-16(2,3)20-15(19)17-10-5-4-7-13-8-6-9-14(11-13)12-18/h4,6-9,11,18H,5,10,12H2,1-3H3,(H,17,19)
InChIKeyTVMARUVVMXWQCB-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.11
Rot. Bonds5

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

tert-butyl N-[4-[3-(hydroxymethyl)phenyl]but-3-enyl]carbamate (PubChem CID 170490056) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is tert-butyl N-[4-[3-(hydroxymethyl)phenyl]but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[3-(hydroxymethyl)phenyl]but-3-enyl]carbamate
PubChem CID170490056
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Nametert-butyl N-[4-[3-(hydroxymethyl)phenyl]but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1cccc(CO)c1
InChIInChI=1S/C16H23NO3/c1-16(2,3)20-15(19)17-10-5-4-7-13-8-6-9-14(11-13)12-18/h4,6-9,11,18H,5,10,12H2,1-3H3,(H,17,19)
InChIKeyTVMARUVVMXWQCB-UHFFFAOYSA-N
XLogP3.11
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.11
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-[3-(ethylaminomethyl)phenyl]but-3-enyl]carbamate
CID 170490850
tert-butyl N-[4-(3-fluorophenyl)but-3-enyl]carbamate
CID 170489856
tert-butyl N-[4-(3-anilinophenyl)but-3-enyl]carbamate
CID 170491415
tert-butyl N-[4-[5-(hydroxymethyl)-3-pyridinyl]but-3-enyl]carbamate
CID 170490205
tert-butyl N-[[3-(3-hydroxyprop-1-enyl)phenyl]methyl]carbamate
CID 169454210
tert-butyl N-[4-[4-(2-hydroxyethyl)phenyl]but-3-enyl]carbamate
CID 170490376
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]phenyl]pent-4-enoic acid
CID 123282523
methyl 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]acetate
CID 169468041
tert-butyl N-[3-[3-(methylaminomethyl)phenyl]prop-2-enyl]carbamate
CID 169467521
tert-butyl N-[4-(2,6-dihydroxyphenyl)but-3-enyl]carbamate
CID 170490025
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-(hydroxymethyl)phenyl]but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[4-[3-(hydroxymethyl)phenyl]but-3-enyl]carbamate (CID 170490056) is tert-butyl N-[4-[3-(hydroxymethyl)phenyl]but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[3-(hydroxymethyl)phenyl]but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[3-(hydroxymethyl)phenyl]but-3-enyl]carbamate is CC(C)(C)OC(=O)NCCC=Cc1cccc(CO)c1.
What is the InChIKey of tert-butyl N-[4-[3-(hydroxymethyl)phenyl]but-3-enyl]carbamate?
The InChIKey is TVMARUVVMXWQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-16(2,3)20-15(19)17-10-5-4-7-13-8-6-9-14(11-13)12-18/h4,6-9,11,18H,5,10,12H2,1-3H3,(H,17,19).
What are the key properties of tert-butyl N-[4-[3-(hydroxymethyl)phenyl]but-3-enyl]carbamate?
tert-butyl N-[4-[3-(hydroxymethyl)phenyl]but-3-enyl]carbamate has a molecular weight of 277.36 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[3-(hydroxymethyl)phenyl]but-3-enyl]carbamate is sourced from PubChem (CID 170490056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).