ethyl 6-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]pyridine-3-carboxylate

C18H19FN2O2 — CID 39820595

IUPACethyl 6-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CC[C@@H](c3ccccc3F)C2)nc1
InChIInChI=1S/C18H19FN2O2/c1-2-23-18(22)13-7-8-17(20-11-13)21-10-9-14(12-21)15-5-3-4-6-16(15)19/h3-8,11,14H,2,9-10,12H2,1H3/t14-/m1/s1
InChIKeyZSSWUFJHAMSWOO-CQSZACIVSA-N
MW314.36 g/mol
LogP3.39
Rot. Bonds4

About ethyl 6-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]pyridine-3-carboxylate

ethyl 6-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]pyridine-3-carboxylate (PubChem CID 39820595) has the molecular formula C18H19FN2O2 and a molecular weight of 314.36 g/mol. Its IUPAC name is ethyl 6-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]pyridine-3-carboxylate
PubChem CID39820595
Molecular FormulaC18H19FN2O2
Molecular Weight314.36 g/mol
Exact Mass314.14
IUPAC Nameethyl 6-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CC[C@@H](c3ccccc3F)C2)nc1
InChIInChI=1S/C18H19FN2O2/c1-2-23-18(22)13-7-8-17(20-11-13)21-10-9-14(12-21)15-5-3-4-6-16(15)19/h3-8,11,14H,2,9-10,12H2,1H3/t14-/m1/s1
InChIKeyZSSWUFJHAMSWOO-CQSZACIVSA-N
XLogP3.39
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]pyridine-3-carboxylate (CID 39820595) is ethyl 6-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1ccc(N2CC[C@@H](c3ccccc3F)C2)nc1.
What is the InChIKey of ethyl 6-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]pyridine-3-carboxylate?
The InChIKey is ZSSWUFJHAMSWOO-CQSZACIVSA-N. The full InChI is InChI=1S/C18H19FN2O2/c1-2-23-18(22)13-7-8-17(20-11-13)21-10-9-14(12-21)15-5-3-4-6-16(15)19/h3-8,11,14H,2,9-10,12H2,1H3/t14-/m1/s1.
What are the key properties of ethyl 6-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]pyridine-3-carboxylate?
ethyl 6-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]pyridine-3-carboxylate has a molecular weight of 314.36 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 39820595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).