ethyl 1-(3-fluorobenzoyl)pyrrolidine-2-carboxylate

C14H16FNO3 — CID 55005770

IUPACethyl 1-(3-fluorobenzoyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1C(=O)c1cccc(F)c1
InChIInChI=1S/C14H16FNO3/c1-2-19-14(18)12-7-4-8-16(12)13(17)10-5-3-6-11(15)9-10/h3,5-6,9,12H,2,4,7-8H2,1H3
InChIKeyIFVJEOSINLJOSC-UHFFFAOYSA-N
MW265.28 g/mol
LogP1.99
Rot. Bonds3

About ethyl 1-(3-fluorobenzoyl)pyrrolidine-2-carboxylate

ethyl 1-(3-fluorobenzoyl)pyrrolidine-2-carboxylate (PubChem CID 55005770) has the molecular formula C14H16FNO3 and a molecular weight of 265.28 g/mol. Its IUPAC name is ethyl 1-(3-fluorobenzoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-fluorobenzoyl)pyrrolidine-2-carboxylate
PubChem CID55005770
Molecular FormulaC14H16FNO3
Molecular Weight265.28 g/mol
Exact Mass265.11
IUPAC Nameethyl 1-(3-fluorobenzoyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1C(=O)c1cccc(F)c1
InChIInChI=1S/C14H16FNO3/c1-2-19-14(18)12-7-4-8-16(12)13(17)10-5-3-6-11(15)9-10/h3,5-6,9,12H,2,4,7-8H2,1H3
InChIKeyIFVJEOSINLJOSC-UHFFFAOYSA-N
XLogP1.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-fluorobenzoyl)pyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-(3-fluorobenzoyl)pyrrolidine-2-carboxylate (CID 55005770) is ethyl 1-(3-fluorobenzoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-(3-fluorobenzoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-(3-fluorobenzoyl)pyrrolidine-2-carboxylate is CCOC(=O)C1CCCN1C(=O)c1cccc(F)c1.
What is the InChIKey of ethyl 1-(3-fluorobenzoyl)pyrrolidine-2-carboxylate?
The InChIKey is IFVJEOSINLJOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO3/c1-2-19-14(18)12-7-4-8-16(12)13(17)10-5-3-6-11(15)9-10/h3,5-6,9,12H,2,4,7-8H2,1H3.
What are the key properties of ethyl 1-(3-fluorobenzoyl)pyrrolidine-2-carboxylate?
ethyl 1-(3-fluorobenzoyl)pyrrolidine-2-carboxylate has a molecular weight of 265.28 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-fluorobenzoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 55005770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).