[2-(butylamino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate

C13H17NO4 — CID 2429932

IUPAC[2-(butylamino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
SMILESCCCCNC(=O)COC(=O)/C=C/c1ccco1
InChIInChI=1S/C13H17NO4/c1-2-3-8-14-12(15)10-18-13(16)7-6-11-5-4-9-17-11/h4-7,9H,2-3,8,10H2,1H3,(H,14,15)/b7-6+
InChIKeyFNORFCZZPRYYHA-VOTSOKGWSA-N
MW251.28 g/mol
LogP1.75
Rot. Bonds7

About [2-(butylamino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate

[2-(butylamino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate (PubChem CID 2429932) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is [2-(butylamino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(butylamino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
PubChem CID2429932
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name[2-(butylamino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
SMILESCCCCNC(=O)COC(=O)/C=C/c1ccco1
InChIInChI=1S/C13H17NO4/c1-2-3-8-14-12(15)10-18-13(16)7-6-11-5-4-9-17-11/h4-7,9H,2-3,8,10H2,1H3,(H,14,15)/b7-6+
InChIKeyFNORFCZZPRYYHA-VOTSOKGWSA-N
XLogP1.75
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(methylamino)-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate
CID 4541807
[2-(ethylcarbamoylamino)-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate
CID 5151438
butyl (Z)-3-(furan-2-yl)prop-2-enoate
CID 102254544
[2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 2380128
[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate
CID 5146395
[2-(butylamino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 2517847
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 9010151
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 9010200
[2-(2-benzylsulfanylethylamino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7627154
[3-[3-(furan-2-yl)prop-2-enoyloxy]-2-oxopropyl] 3-(furan-2-yl)prop-2-enoate
CID 3400070
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate
CID 3984156
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 9010152

Frequently Asked Questions

What is the IUPAC name of [2-(butylamino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate?
The IUPAC name of [2-(butylamino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate (CID 2429932) is [2-(butylamino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate.
What is the SMILES notation for [2-(butylamino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate?
The canonical SMILES for [2-(butylamino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate is CCCCNC(=O)COC(=O)/C=C/c1ccco1.
What is the InChIKey of [2-(butylamino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate?
The InChIKey is FNORFCZZPRYYHA-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H17NO4/c1-2-3-8-14-12(15)10-18-13(16)7-6-11-5-4-9-17-11/h4-7,9H,2-3,8,10H2,1H3,(H,14,15)/b7-6+.
What are the key properties of [2-(butylamino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate?
[2-(butylamino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate has a molecular weight of 251.28 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylamino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 2429932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).