tert-butyl (2R)-4-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate

C20H26F3N3O4 — CID 11697648

IUPACtert-butyl (2R)-4-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate
SMILESCOC(=O)/C=C/c1cnc(N2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)c(C(F)(F)F)c1
InChIInChI=1S/C20H26F3N3O4/c1-13-12-25(8-9-26(13)18(28)30-19(2,3)4)17-15(20(21,22)23)10-14(11-24-17)6-7-16(27)29-5/h6-7,10-11,13H,8-9,12H2,1-5H3/b7-6+/t13-/m1/s1
InChIKeyIAELXUFNZJLQLA-KTRBRXNASA-N
MW429.44 g/mol
LogP3.73
Rot. Bonds3

About tert-butyl (2R)-4-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2R)-4-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate (PubChem CID 11697648) has the molecular formula C20H26F3N3O4 and a molecular weight of 429.44 g/mol. Its IUPAC name is tert-butyl (2R)-4-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate
PubChem CID11697648
Molecular FormulaC20H26F3N3O4
Molecular Weight429.44 g/mol
Exact Mass429.19
IUPAC Nametert-butyl (2R)-4-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate
SMILESCOC(=O)/C=C/c1cnc(N2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)c(C(F)(F)F)c1
InChIInChI=1S/C20H26F3N3O4/c1-13-12-25(8-9-26(13)18(28)30-19(2,3)4)17-15(20(21,22)23)10-14(11-24-17)6-7-16(27)29-5/h6-7,10-11,13H,8-9,12H2,1-5H3/b7-6+/t13-/m1/s1
InChIKeyIAELXUFNZJLQLA-KTRBRXNASA-N
XLogP3.73
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate (CID 11697648) is tert-butyl (2R)-4-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate is COC(=O)/C=C/c1cnc(N2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)c(C(F)(F)F)c1.
What is the InChIKey of tert-butyl (2R)-4-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is IAELXUFNZJLQLA-KTRBRXNASA-N. The full InChI is InChI=1S/C20H26F3N3O4/c1-13-12-25(8-9-26(13)18(28)30-19(2,3)4)17-15(20(21,22)23)10-14(11-24-17)6-7-16(27)29-5/h6-7,10-11,13H,8-9,12H2,1-5H3/b7-6+/t13-/m1/s1.
What are the key properties of tert-butyl (2R)-4-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2R)-4-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 429.44 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 11697648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).