benzyl (3S,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate

C17H22FNO5 — CID 58395724

IUPACbenzyl (3S,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)O[C@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1F
InChIInChI=1S/C17H22FNO5/c1-17(2,3)24-16(21)23-14-10-19(9-13(14)18)15(20)22-11-12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3/t13-,14-/m0/s1
InChIKeyQWCPPAAJEATXLZ-KBPBESRZSA-N
MW339.36 g/mol
LogP3.30
Rot. Bonds3

About benzyl (3S,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate

benzyl (3S,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate (PubChem CID 58395724) has the molecular formula C17H22FNO5 and a molecular weight of 339.36 g/mol. Its IUPAC name is benzyl (3S,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate
PubChem CID58395724
Molecular FormulaC17H22FNO5
Molecular Weight339.36 g/mol
Exact Mass339.15
IUPAC Namebenzyl (3S,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)O[C@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1F
InChIInChI=1S/C17H22FNO5/c1-17(2,3)24-16(21)23-14-10-19(9-13(14)18)15(20)22-11-12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3/t13-,14-/m0/s1
InChIKeyQWCPPAAJEATXLZ-KBPBESRZSA-N
XLogP3.30
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3S,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate (CID 58395724) is benzyl (3S,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3S,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3S,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)O[C@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1F.
What is the InChIKey of benzyl (3S,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate?
The InChIKey is QWCPPAAJEATXLZ-KBPBESRZSA-N. The full InChI is InChI=1S/C17H22FNO5/c1-17(2,3)24-16(21)23-14-10-19(9-13(14)18)15(20)22-11-12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of benzyl (3S,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate?
benzyl (3S,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate has a molecular weight of 339.36 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58395724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).