1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidine-4-carboxylic acid;piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid

C25H41F3N4O10 — CID 161476919

IUPAC1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidine-4-carboxylic acid;piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)N=C(NC(=O)OC(C)(C)C)N1CCC(C(=O)O)CC1.O=C(O)C(F)(F)F.O=C(O)C1CCNCC1
InChIInChI=1S/C17H29N3O6.C6H11NO2.C2HF3O2/c1-16(2,3)25-14(23)18-13(19-15(24)26-17(4,5)6)20-9-7-11(8-10-20)12(21)22;8-6(9)5-1-3-7-4-2-5;3-2(4,5)1(6)7/h11H,7-10H2,1-6H3,(H,21,22)(H,18,19,23,24);5,7H,1-4H2,(H,8,9);(H,6,7)
InChIKeyIGVULGAWIWELOU-UHFFFAOYSA-N
MW614.62 g/mol
LogP3.30
Rot. Bonds2

About 1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidine-4-carboxylic acid;piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid

1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidine-4-carboxylic acid;piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 161476919) has the molecular formula C25H41F3N4O10 and a molecular weight of 614.62 g/mol. Its IUPAC name is 1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidine-4-carboxylic acid;piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidine-4-carboxylic acid;piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID161476919
Molecular FormulaC25H41F3N4O10
Molecular Weight614.62 g/mol
Exact Mass614.28
IUPAC Name1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidine-4-carboxylic acid;piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)N=C(NC(=O)OC(C)(C)C)N1CCC(C(=O)O)CC1.O=C(O)C(F)(F)F.O=C(O)C1CCNCC1
InChIInChI=1S/C17H29N3O6.C6H11NO2.C2HF3O2/c1-16(2,3)25-14(23)18-13(19-15(24)26-17(4,5)6)20-9-7-11(8-10-20)12(21)22;8-6(9)5-1-3-7-4-2-5;3-2(4,5)1(6)7/h11H,7-10H2,1-6H3,(H,21,22)(H,18,19,23,24);5,7H,1-4H2,(H,8,9);(H,6,7)
InChIKeyIGVULGAWIWELOU-UHFFFAOYSA-N
XLogP3.30
TPSA204.16 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.62
LogP ≤ 53.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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 1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidine-4-carboxylic acid;piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidine-4-carboxylic acid;piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid (CID 161476919) is 1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidine-4-carboxylic acid;piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidine-4-carboxylic acid;piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidine-4-carboxylic acid;piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)N=C(NC(=O)OC(C)(C)C)N1CCC(C(=O)O)CC1.O=C(O)C(F)(F)F.O=C(O)C1CCNCC1.
What is the InChIKey of 1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidine-4-carboxylic acid;piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is IGVULGAWIWELOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O6.C6H11NO2.C2HF3O2/c1-16(2,3)25-14(23)18-13(19-15(24)26-17(4,5)6)20-9-7-11(8-10-20)12(21)22;8-6(9)5-1-3-7-4-2-5;3-2(4,5)1(6)7/h11H,7-10H2,1-6H3,(H,21,22)(H,18,19,23,24);5,7H,1-4H2,(H,8,9);(H,6,7).
What are the key properties of 1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidine-4-carboxylic acid;piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidine-4-carboxylic acid;piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 614.62 g/mol, XLogP of 3.30, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidine-4-carboxylic acid;piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161476919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).