tert-butyl N-[4-[5-(hydroxymethyl)-3-pyridinyl]but-3-enyl]carbamate

C15H22N2O3 — CID 170490205

IUPACtert-butyl N-[4-[5-(hydroxymethyl)-3-pyridinyl]but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1cncc(CO)c1
InChIInChI=1S/C15H22N2O3/c1-15(2,3)20-14(19)17-7-5-4-6-12-8-13(11-18)10-16-9-12/h4,6,8-10,18H,5,7,11H2,1-3H3,(H,17,19)
InChIKeyHMEKYAIAXWFEGZ-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.50
Rot. Bonds5

About tert-butyl N-[4-[5-(hydroxymethyl)-3-pyridinyl]but-3-enyl]carbamate

tert-butyl N-[4-[5-(hydroxymethyl)-3-pyridinyl]but-3-enyl]carbamate (PubChem CID 170490205) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is tert-butyl N-[4-[5-(hydroxymethyl)-3-pyridinyl]but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[5-(hydroxymethyl)-3-pyridinyl]but-3-enyl]carbamate
PubChem CID170490205
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Nametert-butyl N-[4-[5-(hydroxymethyl)-3-pyridinyl]but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1cncc(CO)c1
InChIInChI=1S/C15H22N2O3/c1-15(2,3)20-14(19)17-7-5-4-6-12-8-13(11-18)10-16-9-12/h4,6,8-10,18H,5,7,11H2,1-3H3,(H,17,19)
InChIKeyHMEKYAIAXWFEGZ-UHFFFAOYSA-N
XLogP2.50
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[3-(hydroxymethyl)phenyl]but-3-enyl]carbamate
CID 170490056
tert-butyl N-[4-[6-amino-5-(hydroxymethyl)-3-pyridinyl]but-3-enyl]carbamate
CID 170490429
tert-butyl N-[4-(5-chloro-6-fluoro-3-pyridinyl)but-3-enyl]carbamate
CID 170490180
tert-butyl N-[4-(2,6-difluoro-4-pyridinyl)but-3-enyl]carbamate
CID 170491540
5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzene-1,3-dicarboxylic acid
CID 170491283
N-[3-[5-(hydroxymethyl)-3-pyridinyl]prop-2-enyl]acetamide
CID 169465196
tert-butyl N-[4-[4-(2-hydroxyethyl)phenyl]but-3-enyl]carbamate
CID 170490376
tert-butyl N-[3-(5-fluoro-3-pyridinyl)prop-2-enyl]carbamate
CID 169466948
tert-butyl N-[4-[4-(cyanomethyl)phenyl]but-3-enyl]carbamate
CID 170490487
tert-butyl N-[4-(6-amino-5-cyano-3-pyridinyl)but-3-enyl]carbamate
CID 170490568
tert-butyl N-[4-[3-(ethylaminomethyl)phenyl]but-3-enyl]carbamate
CID 170490850
tert-butyl N-[3-[3-fluoro-5-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169467398

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[5-(hydroxymethyl)-3-pyridinyl]but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[4-[5-(hydroxymethyl)-3-pyridinyl]but-3-enyl]carbamate (CID 170490205) is tert-butyl N-[4-[5-(hydroxymethyl)-3-pyridinyl]but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[5-(hydroxymethyl)-3-pyridinyl]but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[5-(hydroxymethyl)-3-pyridinyl]but-3-enyl]carbamate is CC(C)(C)OC(=O)NCCC=Cc1cncc(CO)c1.
What is the InChIKey of tert-butyl N-[4-[5-(hydroxymethyl)-3-pyridinyl]but-3-enyl]carbamate?
The InChIKey is HMEKYAIAXWFEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-15(2,3)20-14(19)17-7-5-4-6-12-8-13(11-18)10-16-9-12/h4,6,8-10,18H,5,7,11H2,1-3H3,(H,17,19).
What are the key properties of tert-butyl N-[4-[5-(hydroxymethyl)-3-pyridinyl]but-3-enyl]carbamate?
tert-butyl N-[4-[5-(hydroxymethyl)-3-pyridinyl]but-3-enyl]carbamate has a molecular weight of 278.35 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[5-(hydroxymethyl)-3-pyridinyl]but-3-enyl]carbamate is sourced from PubChem (CID 170490205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).