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

C12H21FN2O4 — CID 138040333

IUPACmethyl (3S,4S)-3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@]1(F)CNC[C@H]1CNC(=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)/t8-,12+/m0/s1
InChIKeyFJCGDYJDBWPFQT-QPUJVOFHSA-N
MW276.31 g/mol
LogP0.61
Rot. Bonds3

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

methyl (3S,4S)-3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate (PubChem CID 138040333) has the molecular formula C12H21FN2O4 and a molecular weight of 276.31 g/mol. Its IUPAC name is methyl (3S,4S)-3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate
PubChem CID138040333
Molecular FormulaC12H21FN2O4
Molecular Weight276.31 g/mol
Exact Mass276.15
IUPAC Namemethyl (3S,4S)-3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@]1(F)CNC[C@H]1CNC(=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)/t8-,12+/m0/s1
InChIKeyFJCGDYJDBWPFQT-QPUJVOFHSA-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

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,4S)-3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate (CID 138040333) is methyl (3S,4S)-3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4S)-3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4S)-3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate is COC(=O)[C@@]1(F)CNC[C@H]1CNC(=O)OC(C)(C)C.
What is the InChIKey of methyl (3S,4S)-3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate?
The InChIKey is FJCGDYJDBWPFQT-QPUJVOFHSA-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)/t8-,12+/m0/s1.
What are the key properties of methyl (3S,4S)-3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate?
methyl (3S,4S)-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 (3S,4S)-3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 138040333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).