ethyl (2S)-2-(4-fluorobenzoyl)pyrrolidine-1-carboxylate

C14H16FNO3 — CID 54433683

IUPACethyl (2S)-2-(4-fluorobenzoyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCC[C@H]1C(=O)c1ccc(F)cc1
InChIInChI=1S/C14H16FNO3/c1-2-19-14(18)16-9-3-4-12(16)13(17)10-5-7-11(15)8-6-10/h5-8,12H,2-4,9H2,1H3/t12-/m0/s1
InChIKeyWJGKYFGVNSMEBM-LBPRGKRZSA-N
MW265.28 g/mol
LogP2.63
Rot. Bonds3

About ethyl (2S)-2-(4-fluorobenzoyl)pyrrolidine-1-carboxylate

ethyl (2S)-2-(4-fluorobenzoyl)pyrrolidine-1-carboxylate (PubChem CID 54433683) has the molecular formula C14H16FNO3 and a molecular weight of 265.28 g/mol. Its IUPAC name is ethyl (2S)-2-(4-fluorobenzoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-2-(4-fluorobenzoyl)pyrrolidine-1-carboxylate
PubChem CID54433683
Molecular FormulaC14H16FNO3
Molecular Weight265.28 g/mol
Exact Mass265.11
IUPAC Nameethyl (2S)-2-(4-fluorobenzoyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCC[C@H]1C(=O)c1ccc(F)cc1
InChIInChI=1S/C14H16FNO3/c1-2-19-14(18)16-9-3-4-12(16)13(17)10-5-7-11(15)8-6-10/h5-8,12H,2-4,9H2,1H3/t12-/m0/s1
InChIKeyWJGKYFGVNSMEBM-LBPRGKRZSA-N
XLogP2.63
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 ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(4-fluorobenzoyl)pyrrolidine-1-carboxylate?
The IUPAC name of ethyl (2S)-2-(4-fluorobenzoyl)pyrrolidine-1-carboxylate (CID 54433683) is ethyl (2S)-2-(4-fluorobenzoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl (2S)-2-(4-fluorobenzoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for ethyl (2S)-2-(4-fluorobenzoyl)pyrrolidine-1-carboxylate is CCOC(=O)N1CCC[C@H]1C(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl (2S)-2-(4-fluorobenzoyl)pyrrolidine-1-carboxylate?
The InChIKey is WJGKYFGVNSMEBM-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16FNO3/c1-2-19-14(18)16-9-3-4-12(16)13(17)10-5-7-11(15)8-6-10/h5-8,12H,2-4,9H2,1H3/t12-/m0/s1.
What are the key properties of ethyl (2S)-2-(4-fluorobenzoyl)pyrrolidine-1-carboxylate?
ethyl (2S)-2-(4-fluorobenzoyl)pyrrolidine-1-carboxylate has a molecular weight of 265.28 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(4-fluorobenzoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 54433683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).