benzyl (2S,3S,4S)-3-fluoro-4-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylate

C19H26FNO5 — CID 140741837

IUPACbenzyl (2S,3S,4S)-3-fluoro-4-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylate
SMILESCO[C@H]1CN(C(=O)OCc2ccccc2)[C@@H](COC2CCCCO2)[C@@H]1F
InChIInChI=1S/C19H26FNO5/c1-23-16-11-21(19(22)26-12-14-7-3-2-4-8-14)15(18(16)20)13-25-17-9-5-6-10-24-17/h2-4,7-8,15-18H,5-6,9-13H2,1H3/t15-,16-,17?,18-/m0/s1
InChIKeyWPISYPLJMPSBGR-VRAMHSHPSA-N
MW367.42 g/mol
LogP2.90
Rot. Bonds6

About benzyl (2S,3S,4S)-3-fluoro-4-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylate

benzyl (2S,3S,4S)-3-fluoro-4-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylate (PubChem CID 140741837) has the molecular formula C19H26FNO5 and a molecular weight of 367.42 g/mol. Its IUPAC name is benzyl (2S,3S,4S)-3-fluoro-4-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3S,4S)-3-fluoro-4-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylate
PubChem CID140741837
Molecular FormulaC19H26FNO5
Molecular Weight367.42 g/mol
Exact Mass367.18
IUPAC Namebenzyl (2S,3S,4S)-3-fluoro-4-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylate
SMILESCO[C@H]1CN(C(=O)OCc2ccccc2)[C@@H](COC2CCCCO2)[C@@H]1F
InChIInChI=1S/C19H26FNO5/c1-23-16-11-21(19(22)26-12-14-7-3-2-4-8-14)15(18(16)20)13-25-17-9-5-6-10-24-17/h2-4,7-8,15-18H,5-6,9-13H2,1H3/t15-,16-,17?,18-/m0/s1
InChIKeyWPISYPLJMPSBGR-VRAMHSHPSA-N
XLogP2.90
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S,4S)-3-fluoro-4-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,3S,4S)-3-fluoro-4-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylate (CID 140741837) is benzyl (2S,3S,4S)-3-fluoro-4-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,3S,4S)-3-fluoro-4-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,3S,4S)-3-fluoro-4-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylate is CO[C@H]1CN(C(=O)OCc2ccccc2)[C@@H](COC2CCCCO2)[C@@H]1F.
What is the InChIKey of benzyl (2S,3S,4S)-3-fluoro-4-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is WPISYPLJMPSBGR-VRAMHSHPSA-N. The full InChI is InChI=1S/C19H26FNO5/c1-23-16-11-21(19(22)26-12-14-7-3-2-4-8-14)15(18(16)20)13-25-17-9-5-6-10-24-17/h2-4,7-8,15-18H,5-6,9-13H2,1H3/t15-,16-,17?,18-/m0/s1.
What are the key properties of benzyl (2S,3S,4S)-3-fluoro-4-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylate?
benzyl (2S,3S,4S)-3-fluoro-4-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 367.42 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3S,4S)-3-fluoro-4-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 140741837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).