5-methyl-4-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]furan-2-carboxylic acid

C14H20N2O4 — CID 106318975

IUPAC5-methyl-4-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]furan-2-carboxylic acid
SMILESCNC(=O)C1(C)CCN(Cc2cc(C(=O)O)oc2C)C1
InChIInChI=1S/C14H20N2O4/c1-9-10(6-11(20-9)12(17)18)7-16-5-4-14(2,8-16)13(19)15-3/h6H,4-5,7-8H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyNRVRWJYZXIHWIT-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.24
Rot. Bonds4

About 5-methyl-4-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]furan-2-carboxylic acid

5-methyl-4-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]furan-2-carboxylic acid (PubChem CID 106318975) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 5-methyl-4-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]furan-2-carboxylic acid
PubChem CID106318975
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name5-methyl-4-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]furan-2-carboxylic acid
SMILESCNC(=O)C1(C)CCN(Cc2cc(C(=O)O)oc2C)C1
InChIInChI=1S/C14H20N2O4/c1-9-10(6-11(20-9)12(17)18)7-16-5-4-14(2,8-16)13(19)15-3/h6H,4-5,7-8H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyNRVRWJYZXIHWIT-UHFFFAOYSA-N
XLogP1.24
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]furan-2-carboxylic acid (CID 106318975) is 5-methyl-4-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]furan-2-carboxylic acid is CNC(=O)C1(C)CCN(Cc2cc(C(=O)O)oc2C)C1.
What is the InChIKey of 5-methyl-4-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]furan-2-carboxylic acid?
The InChIKey is NRVRWJYZXIHWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-9-10(6-11(20-9)12(17)18)7-16-5-4-14(2,8-16)13(19)15-3/h6H,4-5,7-8H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 5-methyl-4-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]furan-2-carboxylic acid?
5-methyl-4-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]furan-2-carboxylic acid has a molecular weight of 280.32 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 106318975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).