ethyl 1-[2-[[4-(butan-2-ylcarbamoyl)phenyl]methylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate

C24H31N3O5 — CID 3236429

IUPACethyl 1-[2-[[4-(butan-2-ylcarbamoyl)phenyl]methylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2c(NCc3ccc(C(=O)NC(C)CC)cc3)c(=O)c2=O)CC1
InChIInChI=1S/C24H31N3O5/c1-4-15(3)26-23(30)17-8-6-16(7-9-17)14-25-19-20(22(29)21(19)28)27-12-10-18(11-13-27)24(31)32-5-2/h6-9,15,18,25H,4-5,10-14H2,1-3H3,(H,26,30)
InChIKeyILIHCISYHXXJOJ-UHFFFAOYSA-N
MW441.53 g/mol
LogP2.20
Rot. Bonds9

About ethyl 1-[2-[[4-(butan-2-ylcarbamoyl)phenyl]methylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate

ethyl 1-[2-[[4-(butan-2-ylcarbamoyl)phenyl]methylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate (PubChem CID 3236429) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is ethyl 1-[2-[[4-(butan-2-ylcarbamoyl)phenyl]methylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[[4-(butan-2-ylcarbamoyl)phenyl]methylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate
PubChem CID3236429
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC Nameethyl 1-[2-[[4-(butan-2-ylcarbamoyl)phenyl]methylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2c(NCc3ccc(C(=O)NC(C)CC)cc3)c(=O)c2=O)CC1
InChIInChI=1S/C24H31N3O5/c1-4-15(3)26-23(30)17-8-6-16(7-9-17)14-25-19-20(22(29)21(19)28)27-12-10-18(11-13-27)24(31)32-5-2/h6-9,15,18,25H,4-5,10-14H2,1-3H3,(H,26,30)
InChIKeyILIHCISYHXXJOJ-UHFFFAOYSA-N
XLogP2.20
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[4-(butan-2-ylcarbamoyl)phenyl]methylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[[4-(butan-2-ylcarbamoyl)phenyl]methylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate (CID 3236429) is ethyl 1-[2-[[4-(butan-2-ylcarbamoyl)phenyl]methylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[[4-(butan-2-ylcarbamoyl)phenyl]methylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[[4-(butan-2-ylcarbamoyl)phenyl]methylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2c(NCc3ccc(C(=O)NC(C)CC)cc3)c(=O)c2=O)CC1.
What is the InChIKey of ethyl 1-[2-[[4-(butan-2-ylcarbamoyl)phenyl]methylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate?
The InChIKey is ILIHCISYHXXJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5/c1-4-15(3)26-23(30)17-8-6-16(7-9-17)14-25-19-20(22(29)21(19)28)27-12-10-18(11-13-27)24(31)32-5-2/h6-9,15,18,25H,4-5,10-14H2,1-3H3,(H,26,30).
What are the key properties of ethyl 1-[2-[[4-(butan-2-ylcarbamoyl)phenyl]methylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate?
ethyl 1-[2-[[4-(butan-2-ylcarbamoyl)phenyl]methylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate has a molecular weight of 441.53 g/mol, XLogP of 2.20, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[[4-(butan-2-ylcarbamoyl)phenyl]methylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate is sourced from PubChem (CID 3236429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).