ethyl N-(3,4-dihydroxybutyl)-N-[2-(3-oxobut-1-en-2-yloxy)ethyl]carbamate

C13H23NO6 — CID 141257408

IUPACethyl N-(3,4-dihydroxybutyl)-N-[2-(3-oxobut-1-en-2-yloxy)ethyl]carbamate
SMILESC=C(OCCN(CCC(O)CO)C(=O)OCC)C(C)=O
InChIInChI=1S/C13H23NO6/c1-4-19-13(18)14(6-5-12(17)9-15)7-8-20-11(3)10(2)16/h12,15,17H,3-9H2,1-2H3
InChIKeyTUGRYODFMORLPJ-UHFFFAOYSA-N
MW289.33 g/mol
LogP0.31
Rot. Bonds10

About ethyl N-(3,4-dihydroxybutyl)-N-[2-(3-oxobut-1-en-2-yloxy)ethyl]carbamate

ethyl N-(3,4-dihydroxybutyl)-N-[2-(3-oxobut-1-en-2-yloxy)ethyl]carbamate (PubChem CID 141257408) has the molecular formula C13H23NO6 and a molecular weight of 289.33 g/mol. Its IUPAC name is ethyl N-(3,4-dihydroxybutyl)-N-[2-(3-oxobut-1-en-2-yloxy)ethyl]carbamate.

Molecular Properties

Compound Nameethyl N-(3,4-dihydroxybutyl)-N-[2-(3-oxobut-1-en-2-yloxy)ethyl]carbamate
PubChem CID141257408
Molecular FormulaC13H23NO6
Molecular Weight289.33 g/mol
Exact Mass289.15
IUPAC Nameethyl N-(3,4-dihydroxybutyl)-N-[2-(3-oxobut-1-en-2-yloxy)ethyl]carbamate
SMILESC=C(OCCN(CCC(O)CO)C(=O)OCC)C(C)=O
InChIInChI=1S/C13H23NO6/c1-4-19-13(18)14(6-5-12(17)9-15)7-8-20-11(3)10(2)16/h12,15,17H,3-9H2,1-2H3
InChIKeyTUGRYODFMORLPJ-UHFFFAOYSA-N
XLogP0.31
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dihydroxybutoxy)but-3-en-2-one
CID 141499432
2-[ethoxycarbonyl-[6-[ethoxycarbonyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]hexyl]amino]ethyl 2-methylprop-2-enoate
CID 139632024
2-[ethoxycarbonyl-[6-[ethoxycarbonyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]-3,5,5-trimethylhexyl]amino]ethyl 2-methylprop-2-enoate
CID 140510057
pent-2-en-2-yl N-butyl-N-[2-(3-oxobut-1-en-2-yloxy)ethyl]carbamate
CID 141098431
3-(2-hydroxyethoxy)but-3-en-2-one
CID 71774845
ethyl acetate;propane-1,2,3-triol
CID 23448368
ethyl N-[2-[ethoxycarbonyl(ethyl)amino]ethyl]-N-ethylcarbamate
CID 11777393
1-[2,3-dihydroxypropoxy(ethoxycarbonyl)amino]ethyl 2-methylprop-2-enoate
CID 174505022
ethyl N,N-didodecylcarbamate
CID 70629624
ethyl N-[6-[ethoxycarbonyl(octyl)amino]hexyl]-N-octylcarbamate
CID 23053337
ethyl N,N-di(heptadecyl)carbamate
CID 70629745
ethyl N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)carbamate
CID 107483466

Frequently Asked Questions

What is the IUPAC name of ethyl N-(3,4-dihydroxybutyl)-N-[2-(3-oxobut-1-en-2-yloxy)ethyl]carbamate?
The IUPAC name of ethyl N-(3,4-dihydroxybutyl)-N-[2-(3-oxobut-1-en-2-yloxy)ethyl]carbamate (CID 141257408) is ethyl N-(3,4-dihydroxybutyl)-N-[2-(3-oxobut-1-en-2-yloxy)ethyl]carbamate.
What is the SMILES notation for ethyl N-(3,4-dihydroxybutyl)-N-[2-(3-oxobut-1-en-2-yloxy)ethyl]carbamate?
The canonical SMILES for ethyl N-(3,4-dihydroxybutyl)-N-[2-(3-oxobut-1-en-2-yloxy)ethyl]carbamate is C=C(OCCN(CCC(O)CO)C(=O)OCC)C(C)=O.
What is the InChIKey of ethyl N-(3,4-dihydroxybutyl)-N-[2-(3-oxobut-1-en-2-yloxy)ethyl]carbamate?
The InChIKey is TUGRYODFMORLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO6/c1-4-19-13(18)14(6-5-12(17)9-15)7-8-20-11(3)10(2)16/h12,15,17H,3-9H2,1-2H3.
What are the key properties of ethyl N-(3,4-dihydroxybutyl)-N-[2-(3-oxobut-1-en-2-yloxy)ethyl]carbamate?
ethyl N-(3,4-dihydroxybutyl)-N-[2-(3-oxobut-1-en-2-yloxy)ethyl]carbamate has a molecular weight of 289.33 g/mol, XLogP of 0.31, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(3,4-dihydroxybutyl)-N-[2-(3-oxobut-1-en-2-yloxy)ethyl]carbamate is sourced from PubChem (CID 141257408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).