tert-butyl 4-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]anilino]piperidine-1-carboxylate

C23H31N3O6 — CID 168539252

IUPACtert-butyl 4-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]anilino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ccc(NC=C3C(=O)OC(C)(C)OC3=O)cc2)CC1
InChIInChI=1S/C23H31N3O6/c1-22(2,3)32-21(29)26-12-10-17(11-13-26)25-16-8-6-15(7-9-16)24-14-18-19(27)30-23(4,5)31-20(18)28/h6-9,14,17,24-25H,10-13H2,1-5H3
InChIKeyWKAPBLAYNGBPQF-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.63
Rot. Bonds4

About tert-butyl 4-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]anilino]piperidine-1-carboxylate

tert-butyl 4-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]anilino]piperidine-1-carboxylate (PubChem CID 168539252) has the molecular formula C23H31N3O6 and a molecular weight of 445.52 g/mol. Its IUPAC name is tert-butyl 4-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]anilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]anilino]piperidine-1-carboxylate
PubChem CID168539252
Molecular FormulaC23H31N3O6
Molecular Weight445.52 g/mol
Exact Mass445.22
IUPAC Nametert-butyl 4-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]anilino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ccc(NC=C3C(=O)OC(C)(C)OC3=O)cc2)CC1
InChIInChI=1S/C23H31N3O6/c1-22(2,3)32-21(29)26-12-10-17(11-13-26)25-16-8-6-15(7-9-16)24-14-18-19(27)30-23(4,5)31-20(18)28/h6-9,14,17,24-25H,10-13H2,1-5H3
InChIKeyWKAPBLAYNGBPQF-UHFFFAOYSA-N
XLogP3.63
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]anilino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]anilino]piperidine-1-carboxylate (CID 168539252) is tert-butyl 4-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]anilino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]anilino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]anilino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2ccc(NC=C3C(=O)OC(C)(C)OC3=O)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]anilino]piperidine-1-carboxylate?
The InChIKey is WKAPBLAYNGBPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O6/c1-22(2,3)32-21(29)26-12-10-17(11-13-26)25-16-8-6-15(7-9-16)24-14-18-19(27)30-23(4,5)31-20(18)28/h6-9,14,17,24-25H,10-13H2,1-5H3.
What are the key properties of tert-butyl 4-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]anilino]piperidine-1-carboxylate?
tert-butyl 4-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]anilino]piperidine-1-carboxylate has a molecular weight of 445.52 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]anilino]piperidine-1-carboxylate is sourced from PubChem (CID 168539252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).