[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] furan-2-carboxylate

C18H21NO5 — CID 6915452

IUPAC[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] furan-2-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2ccco2)c(C)n1CC1CCCO1
InChIInChI=1S/C18H21NO5/c1-12-9-15(13(2)19(12)10-14-5-3-7-22-14)16(20)11-24-18(21)17-6-4-8-23-17/h4,6,8-9,14H,3,5,7,10-11H2,1-2H3
InChIKeyVKTICAQRFUGXJF-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.92
Rot. Bonds6

About [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] furan-2-carboxylate

[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] furan-2-carboxylate (PubChem CID 6915452) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] furan-2-carboxylate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] furan-2-carboxylate
PubChem CID6915452
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] furan-2-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2ccco2)c(C)n1CC1CCCO1
InChIInChI=1S/C18H21NO5/c1-12-9-15(13(2)19(12)10-14-5-3-7-22-14)16(20)11-24-18(21)17-6-4-8-23-17/h4,6,8-9,14H,3,5,7,10-11H2,1-2H3
InChIKeyVKTICAQRFUGXJF-UHFFFAOYSA-N
XLogP2.92
TPSA70.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] furan-2-carboxylate?
The IUPAC name of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] furan-2-carboxylate (CID 6915452) is [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] furan-2-carboxylate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] furan-2-carboxylate?
The canonical SMILES for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] furan-2-carboxylate is Cc1cc(C(=O)COC(=O)c2ccco2)c(C)n1CC1CCCO1.
What is the InChIKey of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] furan-2-carboxylate?
The InChIKey is VKTICAQRFUGXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-12-9-15(13(2)19(12)10-14-5-3-7-22-14)16(20)11-24-18(21)17-6-4-8-23-17/h4,6,8-9,14H,3,5,7,10-11H2,1-2H3.
What are the key properties of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] furan-2-carboxylate?
[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] furan-2-carboxylate has a molecular weight of 331.37 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] furan-2-carboxylate is sourced from PubChem (CID 6915452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).