methyl 5-[3-(tert-butylamino)prop-1-enyl]-2-methylfuran-3-carboxylate

C14H21NO3 — CID 79348071

IUPACmethyl 5-[3-(tert-butylamino)prop-1-enyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(C=CCNC(C)(C)C)oc1C
InChIInChI=1S/C14H21NO3/c1-10-12(13(16)17-5)9-11(18-10)7-6-8-15-14(2,3)4/h6-7,9,15H,8H2,1-5H3
InChIKeyAGDRZRLCZRHNRF-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.78
Rot. Bonds4

About methyl 5-[3-(tert-butylamino)prop-1-enyl]-2-methylfuran-3-carboxylate

methyl 5-[3-(tert-butylamino)prop-1-enyl]-2-methylfuran-3-carboxylate (PubChem CID 79348071) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is methyl 5-[3-(tert-butylamino)prop-1-enyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-(tert-butylamino)prop-1-enyl]-2-methylfuran-3-carboxylate
PubChem CID79348071
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Namemethyl 5-[3-(tert-butylamino)prop-1-enyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(C=CCNC(C)(C)C)oc1C
InChIInChI=1S/C14H21NO3/c1-10-12(13(16)17-5)9-11(18-10)7-6-8-15-14(2,3)4/h6-7,9,15H,8H2,1-5H3
InChIKeyAGDRZRLCZRHNRF-UHFFFAOYSA-N
XLogP2.78
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate
CID 17398738
3-(4-methoxycarbonyl-5-methylfuran-2-yl)prop-2-enoic acid
CID 53405830
methyl 5-[(E)-3-hydroxybut-1-enyl]-2-methylfuran-3-carboxylate
CID 103971136
methyl 5-(5-ethoxy-5-oxopenta-1,3-dienyl)-2-methylfuran-3-carboxylate
CID 114193753
methyl 5-[2-(chloromethyl)-3-methylbut-1-enyl]-2-methylfuran-3-carboxylate
CID 79334939
methyl 2-methyl-5-[(3-methylpentan-3-ylamino)methyl]furan-3-carboxylate
CID 113253716
methyl 5-[(E)-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate
CID 17408987
methyl 5-[(E)-3-(5-methoxycarbonyl-2-methylanilino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate
CID 17414145
methyl 5-[2-(ethylaminomethyl)-3-methylbut-1-enyl]-2-methylfuran-3-carboxylate
CID 79338620
methyl 5-[(E)-3-(3-chloroanilino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate
CID 24534717
4-methoxycarbonyl-5-methylfuran-2-carboxylic acid
CID 55212082
methyl 5-[[[2-(tert-butylamino)-2-oxoethyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 115278913

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-(tert-butylamino)prop-1-enyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[3-(tert-butylamino)prop-1-enyl]-2-methylfuran-3-carboxylate (CID 79348071) is methyl 5-[3-(tert-butylamino)prop-1-enyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[3-(tert-butylamino)prop-1-enyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[3-(tert-butylamino)prop-1-enyl]-2-methylfuran-3-carboxylate is COC(=O)c1cc(C=CCNC(C)(C)C)oc1C.
What is the InChIKey of methyl 5-[3-(tert-butylamino)prop-1-enyl]-2-methylfuran-3-carboxylate?
The InChIKey is AGDRZRLCZRHNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-10-12(13(16)17-5)9-11(18-10)7-6-8-15-14(2,3)4/h6-7,9,15H,8H2,1-5H3.
What are the key properties of methyl 5-[3-(tert-butylamino)prop-1-enyl]-2-methylfuran-3-carboxylate?
methyl 5-[3-(tert-butylamino)prop-1-enyl]-2-methylfuran-3-carboxylate has a molecular weight of 251.33 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-(tert-butylamino)prop-1-enyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 79348071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).