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

C17H22FNO5 — CID 67183663

IUPACbenzyl 3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)OC1CN(C(=O)OCc2ccccc2)CC1F
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
InChIKeyQWCPPAAJEATXLZ-UHFFFAOYSA-N
MW339.36 g/mol
LogP3.30
Rot. Bonds3

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

benzyl 3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate (PubChem CID 67183663) has the molecular formula C17H22FNO5 and a molecular weight of 339.36 g/mol. Its IUPAC name is benzyl 3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate
PubChem CID67183663
Molecular FormulaC17H22FNO5
Molecular Weight339.36 g/mol
Exact Mass339.15
IUPAC Namebenzyl 3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)OC1CN(C(=O)OCc2ccccc2)CC1F
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
InChIKeyQWCPPAAJEATXLZ-UHFFFAOYSA-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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Related Compounds

benzyl 3-fluoro-4-methoxypyrrolidine-1-carboxylate
CID 20746063
tert-butyl (3S,4S)-3-fluoro-4-[(1-phenylmethoxycarbonylazetidin-3-yl)methoxy]piperidine-1-carboxylate
CID 169121043
benzyl 4-[2-fluoro-4-[(3S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]piperazine-1-carboxylate
CID 135346846
benzyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 102276977
benzyl (2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-oxopyrrolidine-1-carboxylate
CID 11024523
benzyl (3S,4S)-3-amino-4-fluoropyrrolidine-1-carboxylate
CID 71262078
benzyl (3R,4R)-3-amino-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate
CID 154462312
benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 142802088
tert-butyl 3-fluoro-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 83853939
3-O-benzyl 6-O'-tert-butyl 6-O-methyl 3-azabicyclo[3.1.0]hexane-3,6,6-tricarboxylate
CID 57134384
3-O-benzyl 9-O-tert-butyl 3,7,9-triazabicyclo[3.3.1]nonane-3,9-dicarboxylate
CID 121229314
benzyl 3-fluoro-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]piperidine-1-carboxylate
CID 170992869

Frequently Asked Questions

What is the IUPAC name of benzyl 3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate (CID 67183663) is benzyl 3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)OC1CN(C(=O)OCc2ccccc2)CC1F.
What is the InChIKey of benzyl 3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate?
The InChIKey is QWCPPAAJEATXLZ-UHFFFAOYSA-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.
What are the key properties of benzyl 3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate?
benzyl 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 3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67183663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).