[4-(methylamino)phenyl]methyl N-[(2R)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid

C17H25F3N4O5 — CID 91293930

IUPAC[4-(methylamino)phenyl]methyl N-[(2R)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid
SMILESCNc1ccc(COC(=O)N[C@H](CC(C)C)C(=O)NN)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O3.C2HF3O2/c1-10(2)8-13(14(20)19-16)18-15(21)22-9-11-4-6-12(17-3)7-5-11;3-2(4,5)1(6)7/h4-7,10,13,17H,8-9,16H2,1-3H3,(H,18,21)(H,19,20);(H,6,7)/t13-;/m1./s1
InChIKeyHHPVYOURCHBAFY-BTQNPOSSSA-N
MW422.40 g/mol
LogP1.99
Rot. Bonds7

About [4-(methylamino)phenyl]methyl N-[(2R)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid

[4-(methylamino)phenyl]methyl N-[(2R)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 91293930) has the molecular formula C17H25F3N4O5 and a molecular weight of 422.40 g/mol. Its IUPAC name is [4-(methylamino)phenyl]methyl N-[(2R)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[4-(methylamino)phenyl]methyl N-[(2R)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid
PubChem CID91293930
Molecular FormulaC17H25F3N4O5
Molecular Weight422.40 g/mol
Exact Mass422.18
IUPAC Name[4-(methylamino)phenyl]methyl N-[(2R)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid
SMILESCNc1ccc(COC(=O)N[C@H](CC(C)C)C(=O)NN)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O3.C2HF3O2/c1-10(2)8-13(14(20)19-16)18-15(21)22-9-11-4-6-12(17-3)7-5-11;3-2(4,5)1(6)7/h4-7,10,13,17H,8-9,16H2,1-3H3,(H,18,21)(H,19,20);(H,6,7)/t13-;/m1./s1
InChIKeyHHPVYOURCHBAFY-BTQNPOSSSA-N
XLogP1.99
TPSA142.78 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 51.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(methylamino)phenyl]methyl N-[(2R)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of [4-(methylamino)phenyl]methyl N-[(2R)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid (CID 91293930) is [4-(methylamino)phenyl]methyl N-[(2R)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [4-(methylamino)phenyl]methyl N-[(2R)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [4-(methylamino)phenyl]methyl N-[(2R)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid is CNc1ccc(COC(=O)N[C@H](CC(C)C)C(=O)NN)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of [4-(methylamino)phenyl]methyl N-[(2R)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid?
The InChIKey is HHPVYOURCHBAFY-BTQNPOSSSA-N. The full InChI is InChI=1S/C15H24N4O3.C2HF3O2/c1-10(2)8-13(14(20)19-16)18-15(21)22-9-11-4-6-12(17-3)7-5-11;3-2(4,5)1(6)7/h4-7,10,13,17H,8-9,16H2,1-3H3,(H,18,21)(H,19,20);(H,6,7)/t13-;/m1./s1.
What are the key properties of [4-(methylamino)phenyl]methyl N-[(2R)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid?
[4-(methylamino)phenyl]methyl N-[(2R)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 422.40 g/mol, XLogP of 1.99, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methylamino)phenyl]methyl N-[(2R)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 91293930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).