methyl 3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate

C12H21FN2O4 — CID 138008231

IUPACmethyl 3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1(F)CNCC1CNC(=O)OC(C)(C)C
InChIInChI=1S/C12H21FN2O4/c1-11(2,3)19-10(17)15-6-8-5-14-7-12(8,13)9(16)18-4/h8,14H,5-7H2,1-4H3,(H,15,17)
InChIKeyFJCGDYJDBWPFQT-UHFFFAOYSA-N
MW276.31 g/mol
LogP0.61
Rot. Bonds3

About methyl 3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate

methyl 3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate (PubChem CID 138008231) has the molecular formula C12H21FN2O4 and a molecular weight of 276.31 g/mol. Its IUPAC name is methyl 3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate
PubChem CID138008231
Molecular FormulaC12H21FN2O4
Molecular Weight276.31 g/mol
Exact Mass276.15
IUPAC Namemethyl 3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1(F)CNCC1CNC(=O)OC(C)(C)C
InChIInChI=1S/C12H21FN2O4/c1-11(2,3)19-10(17)15-6-8-5-14-7-12(8,13)9(16)18-4/h8,14H,5-7H2,1-4H3,(H,15,17)
InChIKeyFJCGDYJDBWPFQT-UHFFFAOYSA-N
XLogP0.61
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Tert-butyl 8-methyl 2,6-diazaspiro[3.4]octane-2,8-dicarboxylate
CID 121207767
Methyl 3-((((tert-butoxy)carbonyl)amino)methyl)pyrrolidine-3-carboxylate
CID 131844996
rac-methyl (3R,4R)-4-((((tert-butoxy)carbonyl)amino)methyl)pyrrolidine-3-carboxylate hydrochloride
CID 136589522
4-({[(Tert-butoxy)carbonyl]amino}methyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 138046196
rac-methyl (3R,4R)-4-({[(tert-butoxy)carbonyl]amino}methyl)pyrrolidine-3-carboxylate
CID 105532702
rac-methyl (3R,4R)-4-({[(tert-butoxy)carbonyl]amino}methyl)-3-fluoropyrrolidine-3-carboxylate
CID 138040333
2-(tert-Butyl) 8-methyl (S)-8-fluoro-2,6-diazaspiro[3.4]octane-2,8-dicarboxylate
CID 155895639
rac-methyl(3R,4S)-4-({[(tert-butoxy)carbonyl]amino}methyl)pyrrolidine-3-carboxylate,trifluoroaceticacid
CID 155973233
6-Tert-butyl 8-methyl 2,6-diazaspiro[3.4]octane-6,8-dicarboxylate
CID 165999094
2-(tert-Butyl) 8-methyl 8-fluoro-2,6-diazaspiro[3.4]octane-2,8-dicarboxylate
CID 168437613
Tert-butyl 3-fluoro-3-((methoxymethyl)carbamoyl)pyrrolidine-1-carboxylate
CID 170994765
3-[[(2-Methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylic acid
CID 177800890

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate (CID 138008231) is methyl 3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate is COC(=O)C1(F)CNCC1CNC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate?
The InChIKey is FJCGDYJDBWPFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21FN2O4/c1-11(2,3)19-10(17)15-6-8-5-14-7-12(8,13)9(16)18-4/h8,14H,5-7H2,1-4H3,(H,15,17).
What are the key properties of methyl 3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate?
methyl 3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate has a molecular weight of 276.31 g/mol, XLogP of 0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 138008231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).