benzyl (2S,3S,4S)-4-fluoro-3-methoxypyrrolidine-2-carboxylate

C13H16FNO3 — CID 126653822

IUPACbenzyl (2S,3S,4S)-4-fluoro-3-methoxypyrrolidine-2-carboxylate
SMILESCO[C@H]1[C@@H](C(=O)OCc2ccccc2)NC[C@@H]1F
InChIInChI=1S/C13H16FNO3/c1-17-12-10(14)7-15-11(12)13(16)18-8-9-5-3-2-4-6-9/h2-6,10-12,15H,7-8H2,1H3/t10-,11-,12+/m0/s1
InChIKeyUTKWUJMXRCEDMQ-SDDRHHMPSA-N
MW253.27 g/mol
LogP1.05
Rot. Bonds4

About benzyl (2S,3S,4S)-4-fluoro-3-methoxypyrrolidine-2-carboxylate

benzyl (2S,3S,4S)-4-fluoro-3-methoxypyrrolidine-2-carboxylate (PubChem CID 126653822) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is benzyl (2S,3S,4S)-4-fluoro-3-methoxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3S,4S)-4-fluoro-3-methoxypyrrolidine-2-carboxylate
PubChem CID126653822
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Namebenzyl (2S,3S,4S)-4-fluoro-3-methoxypyrrolidine-2-carboxylate
SMILESCO[C@H]1[C@@H](C(=O)OCc2ccccc2)NC[C@@H]1F
InChIInChI=1S/C13H16FNO3/c1-17-12-10(14)7-15-11(12)13(16)18-8-9-5-3-2-4-6-9/h2-6,10-12,15H,7-8H2,1H3/t10-,11-,12+/m0/s1
InChIKeyUTKWUJMXRCEDMQ-SDDRHHMPSA-N
XLogP1.05
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S,4S)-4-fluoro-3-methoxypyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S,3S,4S)-4-fluoro-3-methoxypyrrolidine-2-carboxylate (CID 126653822) is benzyl (2S,3S,4S)-4-fluoro-3-methoxypyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S,3S,4S)-4-fluoro-3-methoxypyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S,3S,4S)-4-fluoro-3-methoxypyrrolidine-2-carboxylate is CO[C@H]1[C@@H](C(=O)OCc2ccccc2)NC[C@@H]1F.
What is the InChIKey of benzyl (2S,3S,4S)-4-fluoro-3-methoxypyrrolidine-2-carboxylate?
The InChIKey is UTKWUJMXRCEDMQ-SDDRHHMPSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-17-12-10(14)7-15-11(12)13(16)18-8-9-5-3-2-4-6-9/h2-6,10-12,15H,7-8H2,1H3/t10-,11-,12+/m0/s1.
What are the key properties of benzyl (2S,3S,4S)-4-fluoro-3-methoxypyrrolidine-2-carboxylate?
benzyl (2S,3S,4S)-4-fluoro-3-methoxypyrrolidine-2-carboxylate has a molecular weight of 253.27 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3S,4S)-4-fluoro-3-methoxypyrrolidine-2-carboxylate is sourced from PubChem (CID 126653822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).