methyl 3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanoate

C13H23F3N4O2 — CID 109379002

IUPACmethyl 3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanoate
SMILESC/N=C(\NCCC(=O)OC)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C13H23F3N4O2/c1-10(13(14,15)16)19-6-8-20(9-7-19)12(17-2)18-5-4-11(21)22-3/h10H,4-9H2,1-3H3,(H,17,18)
InChIKeyMCDQDZAUSIMOMS-UHFFFAOYSA-N
MW324.35 g/mol
LogP0.69
Rot. Bonds4

About methyl 3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanoate

methyl 3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanoate (PubChem CID 109379002) has the molecular formula C13H23F3N4O2 and a molecular weight of 324.35 g/mol. Its IUPAC name is methyl 3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanoate
PubChem CID109379002
Molecular FormulaC13H23F3N4O2
Molecular Weight324.35 g/mol
Exact Mass324.18
IUPAC Namemethyl 3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanoate
SMILESC/N=C(\NCCC(=O)OC)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C13H23F3N4O2/c1-10(13(14,15)16)19-6-8-20(9-7-19)12(17-2)18-5-4-11(21)22-3/h10H,4-9H2,1-3H3,(H,17,18)
InChIKeyMCDQDZAUSIMOMS-UHFFFAOYSA-N
XLogP0.69
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanoate?
The IUPAC name of methyl 3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanoate (CID 109379002) is methyl 3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanoate is C/N=C(\NCCC(=O)OC)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of methyl 3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanoate?
The InChIKey is MCDQDZAUSIMOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N4O2/c1-10(13(14,15)16)19-6-8-20(9-7-19)12(17-2)18-5-4-11(21)22-3/h10H,4-9H2,1-3H3,(H,17,18).
What are the key properties of methyl 3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanoate?
methyl 3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanoate has a molecular weight of 324.35 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanoate is sourced from PubChem (CID 109379002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).