methyl 4-[furan-2-ylmethyl(prop-2-ynyl)amino]butanoate

C13H17NO3 — CID 56791574

IUPACmethyl 4-[furan-2-ylmethyl(prop-2-ynyl)amino]butanoate
SMILESC#CCN(CCCC(=O)OC)Cc1ccco1
InChIInChI=1S/C13H17NO3/c1-3-8-14(9-4-7-13(15)16-2)11-12-6-5-10-17-12/h1,5-6,10H,4,7-9,11H2,2H3
InChIKeyNVEFDQRCWXJXPS-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.67
Rot. Bonds7

About methyl 4-[furan-2-ylmethyl(prop-2-ynyl)amino]butanoate

methyl 4-[furan-2-ylmethyl(prop-2-ynyl)amino]butanoate (PubChem CID 56791574) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is methyl 4-[furan-2-ylmethyl(prop-2-ynyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[furan-2-ylmethyl(prop-2-ynyl)amino]butanoate
PubChem CID56791574
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namemethyl 4-[furan-2-ylmethyl(prop-2-ynyl)amino]butanoate
SMILESC#CCN(CCCC(=O)OC)Cc1ccco1
InChIInChI=1S/C13H17NO3/c1-3-8-14(9-4-7-13(15)16-2)11-12-6-5-10-17-12/h1,5-6,10H,4,7-9,11H2,2H3
InChIKeyNVEFDQRCWXJXPS-UHFFFAOYSA-N
XLogP1.67
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N-(furan-2-ylmethyl)prop-2-yn-1-amine
CID 60970119
methyl 3-[2-(furan-2-yl)ethyl-(3-methoxy-3-oxopropyl)amino]propanoate
CID 139215995
methyl 4-(furan-2-ylmethylamino)butanoate
CID 30403384
tert-butyl N-(furan-2-ylmethyl)-N-prop-2-ynylcarbamate
CID 10966474
methyl 4-[furan-2-carbonyl(methyl)amino]butanoate
CID 60714315
methyl 2-[[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl]-propylamino]acetate
CID 62012537
4-[furan-2-ylmethyl(methyl)amino]-1-thiophen-2-ylbutan-1-one
CID 60694532
N,N-bis(furan-2-ylmethyl)-2-(prop-2-ynylamino)acetamide
CID 78915168
methyl N-(furan-2-ylmethyl)-N-methylcarbamate
CID 2755161
2-[bis(furan-2-ylmethyl)amino]-N-methylacetamide
CID 27118866
hydrazinyl 3-[furan-2-ylmethyl(methyl)amino]propanoate
CID 66338395
methyl 5-[[bis(furan-2-ylmethyl)amino]methyl]furan-2-carboxylate
CID 24714243

Frequently Asked Questions

What is the IUPAC name of methyl 4-[furan-2-ylmethyl(prop-2-ynyl)amino]butanoate?
The IUPAC name of methyl 4-[furan-2-ylmethyl(prop-2-ynyl)amino]butanoate (CID 56791574) is methyl 4-[furan-2-ylmethyl(prop-2-ynyl)amino]butanoate.
What is the SMILES notation for methyl 4-[furan-2-ylmethyl(prop-2-ynyl)amino]butanoate?
The canonical SMILES for methyl 4-[furan-2-ylmethyl(prop-2-ynyl)amino]butanoate is C#CCN(CCCC(=O)OC)Cc1ccco1.
What is the InChIKey of methyl 4-[furan-2-ylmethyl(prop-2-ynyl)amino]butanoate?
The InChIKey is NVEFDQRCWXJXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-3-8-14(9-4-7-13(15)16-2)11-12-6-5-10-17-12/h1,5-6,10H,4,7-9,11H2,2H3.
What are the key properties of methyl 4-[furan-2-ylmethyl(prop-2-ynyl)amino]butanoate?
methyl 4-[furan-2-ylmethyl(prop-2-ynyl)amino]butanoate has a molecular weight of 235.28 g/mol, XLogP of 1.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[furan-2-ylmethyl(prop-2-ynyl)amino]butanoate is sourced from PubChem (CID 56791574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).