3-[2-fluoro-3-(pyrrolidin-1-ylmethyl)anilino]-4-methoxycyclobut-3-ene-1,2-dione

C16H17FN2O3 — CID 123199333

IUPAC3-[2-fluoro-3-(pyrrolidin-1-ylmethyl)anilino]-4-methoxycyclobut-3-ene-1,2-dione
SMILESCOc1c(Nc2cccc(CN3CCCC3)c2F)c(=O)c1=O
InChIInChI=1S/C16H17FN2O3/c1-22-16-13(14(20)15(16)21)18-11-6-4-5-10(12(11)17)9-19-7-2-3-8-19/h4-6,18H,2-3,7-9H2,1H3
InChIKeyDMTNQAVPIZNSDU-UHFFFAOYSA-N
MW304.32 g/mol
LogP1.77
Rot. Bonds5

About 3-[2-fluoro-3-(pyrrolidin-1-ylmethyl)anilino]-4-methoxycyclobut-3-ene-1,2-dione

3-[2-fluoro-3-(pyrrolidin-1-ylmethyl)anilino]-4-methoxycyclobut-3-ene-1,2-dione (PubChem CID 123199333) has the molecular formula C16H17FN2O3 and a molecular weight of 304.32 g/mol. Its IUPAC name is 3-[2-fluoro-3-(pyrrolidin-1-ylmethyl)anilino]-4-methoxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[2-fluoro-3-(pyrrolidin-1-ylmethyl)anilino]-4-methoxycyclobut-3-ene-1,2-dione
PubChem CID123199333
Molecular FormulaC16H17FN2O3
Molecular Weight304.32 g/mol
Exact Mass304.12
IUPAC Name3-[2-fluoro-3-(pyrrolidin-1-ylmethyl)anilino]-4-methoxycyclobut-3-ene-1,2-dione
SMILESCOc1c(Nc2cccc(CN3CCCC3)c2F)c(=O)c1=O
InChIInChI=1S/C16H17FN2O3/c1-22-16-13(14(20)15(16)21)18-11-6-4-5-10(12(11)17)9-19-7-2-3-8-19/h4-6,18H,2-3,7-9H2,1H3
InChIKeyDMTNQAVPIZNSDU-UHFFFAOYSA-N
XLogP1.77
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 51.77
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-[2-fluoro-3-(pyrrolidin-1-ylmethyl)anilino]-4-methoxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[2-fluoro-3-(pyrrolidin-1-ylmethyl)anilino]-4-methoxycyclobut-3-ene-1,2-dione (CID 123199333) is 3-[2-fluoro-3-(pyrrolidin-1-ylmethyl)anilino]-4-methoxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[2-fluoro-3-(pyrrolidin-1-ylmethyl)anilino]-4-methoxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[2-fluoro-3-(pyrrolidin-1-ylmethyl)anilino]-4-methoxycyclobut-3-ene-1,2-dione is COc1c(Nc2cccc(CN3CCCC3)c2F)c(=O)c1=O.
What is the InChIKey of 3-[2-fluoro-3-(pyrrolidin-1-ylmethyl)anilino]-4-methoxycyclobut-3-ene-1,2-dione?
The InChIKey is DMTNQAVPIZNSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O3/c1-22-16-13(14(20)15(16)21)18-11-6-4-5-10(12(11)17)9-19-7-2-3-8-19/h4-6,18H,2-3,7-9H2,1H3.
What are the key properties of 3-[2-fluoro-3-(pyrrolidin-1-ylmethyl)anilino]-4-methoxycyclobut-3-ene-1,2-dione?
3-[2-fluoro-3-(pyrrolidin-1-ylmethyl)anilino]-4-methoxycyclobut-3-ene-1,2-dione has a molecular weight of 304.32 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-3-(pyrrolidin-1-ylmethyl)anilino]-4-methoxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 123199333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).