2-[4-[(3a-methyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl)methyl]phenoxy]propanoic acid

C17H23NO4 — CID 138056048

IUPAC2-[4-[(3a-methyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl)methyl]phenoxy]propanoic acid
SMILESCC(Oc1ccc(CN2CC3COCC3(C)C2)cc1)C(=O)O
InChIInChI=1S/C17H23NO4/c1-12(16(19)20)22-15-5-3-13(4-6-15)7-18-8-14-9-21-11-17(14,2)10-18/h3-6,12,14H,7-11H2,1-2H3,(H,19,20)
InChIKeyDBWNYJFEYZWCRX-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.01
Rot. Bonds5

About 2-[4-[(3a-methyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl)methyl]phenoxy]propanoic acid

2-[4-[(3a-methyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl)methyl]phenoxy]propanoic acid (PubChem CID 138056048) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 2-[4-[(3a-methyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl)methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-[(3a-methyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl)methyl]phenoxy]propanoic acid
PubChem CID138056048
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name2-[4-[(3a-methyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl)methyl]phenoxy]propanoic acid
SMILESCC(Oc1ccc(CN2CC3COCC3(C)C2)cc1)C(=O)O
InChIInChI=1S/C17H23NO4/c1-12(16(19)20)22-15-5-3-13(4-6-15)7-18-8-14-9-21-11-17(14,2)10-18/h3-6,12,14H,7-11H2,1-2H3,(H,19,20)
InChIKeyDBWNYJFEYZWCRX-UHFFFAOYSA-N
XLogP2.01
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3a-methyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl)methyl]phenoxy]propanoic acid?
The IUPAC name of 2-[4-[(3a-methyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl)methyl]phenoxy]propanoic acid (CID 138056048) is 2-[4-[(3a-methyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl)methyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[4-[(3a-methyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl)methyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[4-[(3a-methyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl)methyl]phenoxy]propanoic acid is CC(Oc1ccc(CN2CC3COCC3(C)C2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[(3a-methyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl)methyl]phenoxy]propanoic acid?
The InChIKey is DBWNYJFEYZWCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-12(16(19)20)22-15-5-3-13(4-6-15)7-18-8-14-9-21-11-17(14,2)10-18/h3-6,12,14H,7-11H2,1-2H3,(H,19,20).
What are the key properties of 2-[4-[(3a-methyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl)methyl]phenoxy]propanoic acid?
2-[4-[(3a-methyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl)methyl]phenoxy]propanoic acid has a molecular weight of 305.37 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3a-methyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl)methyl]phenoxy]propanoic acid is sourced from PubChem (CID 138056048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).