acetyl 2,2,2-trifluoroacetate;tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate;methanol

C27H46F6N4O9 — CID 162225407

IUPACacetyl 2,2,2-trifluoroacetate;tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate;methanol
SMILESCC(=O)OC(=O)C(F)(F)F.CC(C)(C)OC(=O)N1CCC[C@H]1CN.CC(C)(C)OC(=O)N1CCC[C@H]1CNC(=O)C(F)(F)F.CO
InChIInChI=1S/C12H19F3N2O3.C10H20N2O2.C4H3F3O3.CH4O/c1-11(2,3)20-10(19)17-6-4-5-8(17)7-16-9(18)12(13,14)15;1-10(2,3)14-9(13)12-6-4-5-8(12)7-11;1-2(8)10-3(9)4(5,6)7;1-2/h8H,4-7H2,1-3H3,(H,16,18);8H,4-7,11H2,1-3H3;1H3;2H,1H3/t2*8-;;/m00../s1
InChIKeyZUROFMVXYVGJOF-OWJCAWTQSA-N
MW684.67 g/mol
LogP3.66
Rot. Bonds3

About acetyl 2,2,2-trifluoroacetate;tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate;methanol

acetyl 2,2,2-trifluoroacetate;tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate;methanol (PubChem CID 162225407) has the molecular formula C27H46F6N4O9 and a molecular weight of 684.67 g/mol. Its IUPAC name is acetyl 2,2,2-trifluoroacetate;tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate;methanol.

Molecular Properties

Compound Nameacetyl 2,2,2-trifluoroacetate;tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate;methanol
PubChem CID162225407
Molecular FormulaC27H46F6N4O9
Molecular Weight684.67 g/mol
Exact Mass684.32
IUPAC Nameacetyl 2,2,2-trifluoroacetate;tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate;methanol
SMILESCC(=O)OC(=O)C(F)(F)F.CC(C)(C)OC(=O)N1CCC[C@H]1CN.CC(C)(C)OC(=O)N1CCC[C@H]1CNC(=O)C(F)(F)F.CO
InChIInChI=1S/C12H19F3N2O3.C10H20N2O2.C4H3F3O3.CH4O/c1-11(2,3)20-10(19)17-6-4-5-8(17)7-16-9(18)12(13,14)15;1-10(2,3)14-9(13)12-6-4-5-8(12)7-11;1-2(8)10-3(9)4(5,6)7;1-2/h8H,4-7H2,1-3H3,(H,16,18);8H,4-7,11H2,1-3H3;1H3;2H,1H3/t2*8-;;/m00../s1
InChIKeyZUROFMVXYVGJOF-OWJCAWTQSA-N
XLogP3.66
TPSA177.80 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.67
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze acetyl 2,2,2-trifluoroacetate;tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate;methanol with MolForge

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Related Compounds

tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate
CID 2756484
tert-butyl 2-[[(2-aminoacetyl)amino]methyl]pyrrolidine-1-carboxylate
CID 66563910
N-[[(2S)-1-acetylpyrrolidin-2-yl]methyl]-2,2,2-trifluoroacetamide
CID 143059695
tert-butyl 2-(aminomethyl)azepane-1-carboxylate
CID 44607628
tert-butyl (2S)-2-[[(2-chloroacetyl)amino]methyl]pyrrolidine-1-carboxylate
CID 59215816
tert-butyl 2-[[(1-amino-2-methyl-1-oxopropan-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 106638099
tert-butyl 2-(methylaminomethyl)pyrrolidine-1-carboxylate;ethane
CID 166086054
tert-butyl 2-[(methylcarbamoylamino)methyl]piperidine-1-carboxylate
CID 47442439
tert-butyl (2R)-2-(methanesulfonamidomethyl)pyrrolidine-1-carboxylate
CID 134993115
tert-butyl (2R)-2-[(propan-2-ylamino)methyl]piperidine-1-carboxylate
CID 86329026
tert-butyl 2-[(2-hydroxypropylamino)methyl]pyrrolidine-1-carboxylate
CID 106636931
tert-butyl 2-[(prop-2-enylamino)methyl]pyrrolidine-1-carboxylate
CID 106636188

Frequently Asked Questions

What is the IUPAC name of acetyl 2,2,2-trifluoroacetate;tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate;methanol?
The IUPAC name of acetyl 2,2,2-trifluoroacetate;tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate;methanol (CID 162225407) is acetyl 2,2,2-trifluoroacetate;tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate;methanol.
What is the SMILES notation for acetyl 2,2,2-trifluoroacetate;tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate;methanol?
The canonical SMILES for acetyl 2,2,2-trifluoroacetate;tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate;methanol is CC(=O)OC(=O)C(F)(F)F.CC(C)(C)OC(=O)N1CCC[C@H]1CN.CC(C)(C)OC(=O)N1CCC[C@H]1CNC(=O)C(F)(F)F.CO.
What is the InChIKey of acetyl 2,2,2-trifluoroacetate;tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate;methanol?
The InChIKey is ZUROFMVXYVGJOF-OWJCAWTQSA-N. The full InChI is InChI=1S/C12H19F3N2O3.C10H20N2O2.C4H3F3O3.CH4O/c1-11(2,3)20-10(19)17-6-4-5-8(17)7-16-9(18)12(13,14)15;1-10(2,3)14-9(13)12-6-4-5-8(12)7-11;1-2(8)10-3(9)4(5,6)7;1-2/h8H,4-7H2,1-3H3,(H,16,18);8H,4-7,11H2,1-3H3;1H3;2H,1H3/t2*8-;;/m00../s1.
What are the key properties of acetyl 2,2,2-trifluoroacetate;tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate;methanol?
acetyl 2,2,2-trifluoroacetate;tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate;methanol has a molecular weight of 684.67 g/mol, XLogP of 3.66, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2,2,2-trifluoroacetate;tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate;methanol is sourced from PubChem (CID 162225407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).