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

C15H18FNO3 — CID 46942996

IUPACethyl 1-(3-fluorobenzoyl)-2-methylpyrrolidine-2-carboxylate
SMILESCCOC(=O)C1(C)CCCN1C(=O)c1cccc(F)c1
InChIInChI=1S/C15H18FNO3/c1-3-20-14(19)15(2)8-5-9-17(15)13(18)11-6-4-7-12(16)10-11/h4,6-7,10H,3,5,8-9H2,1-2H3
InChIKeyTZSISSWZTXGSMA-UHFFFAOYSA-N
MW279.31 g/mol
LogP2.38
Rot. Bonds3

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

ethyl 1-(3-fluorobenzoyl)-2-methylpyrrolidine-2-carboxylate (PubChem CID 46942996) has the molecular formula C15H18FNO3 and a molecular weight of 279.31 g/mol. Its IUPAC name is ethyl 1-(3-fluorobenzoyl)-2-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-fluorobenzoyl)-2-methylpyrrolidine-2-carboxylate
PubChem CID46942996
Molecular FormulaC15H18FNO3
Molecular Weight279.31 g/mol
Exact Mass279.13
IUPAC Nameethyl 1-(3-fluorobenzoyl)-2-methylpyrrolidine-2-carboxylate
SMILESCCOC(=O)C1(C)CCCN1C(=O)c1cccc(F)c1
InChIInChI=1S/C15H18FNO3/c1-3-20-14(19)15(2)8-5-9-17(15)13(18)11-6-4-7-12(16)10-11/h4,6-7,10H,3,5,8-9H2,1-2H3
InChIKeyTZSISSWZTXGSMA-UHFFFAOYSA-N
XLogP2.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.38
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)-2-methylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-(3-fluorobenzoyl)-2-methylpyrrolidine-2-carboxylate (CID 46942996) is ethyl 1-(3-fluorobenzoyl)-2-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-(3-fluorobenzoyl)-2-methylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-(3-fluorobenzoyl)-2-methylpyrrolidine-2-carboxylate is CCOC(=O)C1(C)CCCN1C(=O)c1cccc(F)c1.
What is the InChIKey of ethyl 1-(3-fluorobenzoyl)-2-methylpyrrolidine-2-carboxylate?
The InChIKey is TZSISSWZTXGSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO3/c1-3-20-14(19)15(2)8-5-9-17(15)13(18)11-6-4-7-12(16)10-11/h4,6-7,10H,3,5,8-9H2,1-2H3.
What are the key properties of ethyl 1-(3-fluorobenzoyl)-2-methylpyrrolidine-2-carboxylate?
ethyl 1-(3-fluorobenzoyl)-2-methylpyrrolidine-2-carboxylate has a molecular weight of 279.31 g/mol, XLogP of 2.38, 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)-2-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 46942996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).