3-[cyclopropyl-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]amino]propanoic acid

C16H18FNO3 — CID 166267711

IUPAC3-[cyclopropyl-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]amino]propanoic acid
SMILESCc1c(CN(CCC(=O)O)C2CC2)oc2ccc(F)cc12
InChIInChI=1S/C16H18FNO3/c1-10-13-8-11(17)2-5-14(13)21-15(10)9-18(12-3-4-12)7-6-16(19)20/h2,5,8,12H,3-4,6-7,9H2,1H3,(H,19,20)
InChIKeyBLPDYUABTHJWDM-UHFFFAOYSA-N
MW291.32 g/mol
LogP3.32
Rot. Bonds6

About 3-[cyclopropyl-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]amino]propanoic acid

3-[cyclopropyl-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]amino]propanoic acid (PubChem CID 166267711) has the molecular formula C16H18FNO3 and a molecular weight of 291.32 g/mol. Its IUPAC name is 3-[cyclopropyl-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[cyclopropyl-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]amino]propanoic acid
PubChem CID166267711
Molecular FormulaC16H18FNO3
Molecular Weight291.32 g/mol
Exact Mass291.13
IUPAC Name3-[cyclopropyl-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]amino]propanoic acid
SMILESCc1c(CN(CCC(=O)O)C2CC2)oc2ccc(F)cc12
InChIInChI=1S/C16H18FNO3/c1-10-13-8-11(17)2-5-14(13)21-15(10)9-18(12-3-4-12)7-6-16(19)20/h2,5,8,12H,3-4,6-7,9H2,1H3,(H,19,20)
InChIKeyBLPDYUABTHJWDM-UHFFFAOYSA-N
XLogP3.32
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]amino]propanoic acid?
The IUPAC name of 3-[cyclopropyl-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]amino]propanoic acid (CID 166267711) is 3-[cyclopropyl-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]amino]propanoic acid.
What is the SMILES notation for 3-[cyclopropyl-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]amino]propanoic acid?
The canonical SMILES for 3-[cyclopropyl-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]amino]propanoic acid is Cc1c(CN(CCC(=O)O)C2CC2)oc2ccc(F)cc12.
What is the InChIKey of 3-[cyclopropyl-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]amino]propanoic acid?
The InChIKey is BLPDYUABTHJWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO3/c1-10-13-8-11(17)2-5-14(13)21-15(10)9-18(12-3-4-12)7-6-16(19)20/h2,5,8,12H,3-4,6-7,9H2,1H3,(H,19,20).
What are the key properties of 3-[cyclopropyl-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]amino]propanoic acid?
3-[cyclopropyl-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]amino]propanoic acid has a molecular weight of 291.32 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]amino]propanoic acid is sourced from PubChem (CID 166267711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).