3-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-4-propan-2-yloxycyclobut-3-ene-1,2-dione

C15H19NO4 — CID 11855419

IUPAC3-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-4-propan-2-yloxycyclobut-3-ene-1,2-dione
SMILESCC[C@@H](Nc1c(OC(C)C)c(=O)c1=O)c1ccc(C)o1
InChIInChI=1S/C15H19NO4/c1-5-10(11-7-6-9(4)20-11)16-12-13(17)14(18)15(12)19-8(2)3/h6-8,10,16H,5H2,1-4H3/t10-/m1/s1
InChIKeyUBTAXAIPEHPLSU-SNVBAGLBSA-N
MW277.32 g/mol
LogP2.53
Rot. Bonds6

About 3-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-4-propan-2-yloxycyclobut-3-ene-1,2-dione

3-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-4-propan-2-yloxycyclobut-3-ene-1,2-dione (PubChem CID 11855419) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-4-propan-2-yloxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-4-propan-2-yloxycyclobut-3-ene-1,2-dione
PubChem CID11855419
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name3-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-4-propan-2-yloxycyclobut-3-ene-1,2-dione
SMILESCC[C@@H](Nc1c(OC(C)C)c(=O)c1=O)c1ccc(C)o1
InChIInChI=1S/C15H19NO4/c1-5-10(11-7-6-9(4)20-11)16-12-13(17)14(18)15(12)19-8(2)3/h6-8,10,16H,5H2,1-4H3/t10-/m1/s1
InChIKeyUBTAXAIPEHPLSU-SNVBAGLBSA-N
XLogP2.53
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-4-propan-2-yloxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-4-propan-2-yloxycyclobut-3-ene-1,2-dione (CID 11855419) is 3-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-4-propan-2-yloxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-4-propan-2-yloxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-4-propan-2-yloxycyclobut-3-ene-1,2-dione is CC[C@@H](Nc1c(OC(C)C)c(=O)c1=O)c1ccc(C)o1.
What is the InChIKey of 3-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-4-propan-2-yloxycyclobut-3-ene-1,2-dione?
The InChIKey is UBTAXAIPEHPLSU-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H19NO4/c1-5-10(11-7-6-9(4)20-11)16-12-13(17)14(18)15(12)19-8(2)3/h6-8,10,16H,5H2,1-4H3/t10-/m1/s1.
What are the key properties of 3-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-4-propan-2-yloxycyclobut-3-ene-1,2-dione?
3-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-4-propan-2-yloxycyclobut-3-ene-1,2-dione has a molecular weight of 277.32 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-4-propan-2-yloxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 11855419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).