methyl (3S,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate;2,2,2-trifluoroacetic acid

C14H23F3N2O6 — CID 155973233

IUPACmethyl (3S,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@@H]1CNC[C@@H]1CNC(=O)OC(C)(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C12H22N2O4.C2HF3O2/c1-12(2,3)18-11(16)14-6-8-5-13-7-9(8)10(15)17-4;3-2(4,5)1(6)7/h8-9,13H,5-7H2,1-4H3,(H,14,16);(H,6,7)/t8-,9-;/m1./s1
InChIKeyTXMYPCUDZVRPOS-VTLYIQCISA-N
MW372.34 g/mol
LogP1.15
Rot. Bonds3

About methyl (3S,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate;2,2,2-trifluoroacetic acid

methyl (3S,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 155973233) has the molecular formula C14H23F3N2O6 and a molecular weight of 372.34 g/mol. Its IUPAC name is methyl (3S,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl (3S,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID155973233
Molecular FormulaC14H23F3N2O6
Molecular Weight372.34 g/mol
Exact Mass372.15
IUPAC Namemethyl (3S,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@@H]1CNC[C@@H]1CNC(=O)OC(C)(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C12H22N2O4.C2HF3O2/c1-12(2,3)18-11(16)14-6-8-5-13-7-9(8)10(15)17-4;3-2(4,5)1(6)7/h8-9,13H,5-7H2,1-4H3,(H,14,16);(H,6,7)/t8-,9-;/m1./s1
InChIKeyTXMYPCUDZVRPOS-VTLYIQCISA-N
XLogP1.15
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.34
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl (3S,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate;2,2,2-trifluoroacetic acid (CID 155973233) is methyl (3S,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl (3S,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl (3S,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate;2,2,2-trifluoroacetic acid is COC(=O)[C@@H]1CNC[C@@H]1CNC(=O)OC(C)(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of methyl (3S,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is TXMYPCUDZVRPOS-VTLYIQCISA-N. The full InChI is InChI=1S/C12H22N2O4.C2HF3O2/c1-12(2,3)18-11(16)14-6-8-5-13-7-9(8)10(15)17-4;3-2(4,5)1(6)7/h8-9,13H,5-7H2,1-4H3,(H,14,16);(H,6,7)/t8-,9-;/m1./s1.
What are the key properties of methyl (3S,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate;2,2,2-trifluoroacetic acid?
methyl (3S,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 372.34 g/mol, XLogP of 1.15, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155973233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).