tert-butyl 4-[3-(4-hydroxypiperidine-1-carbonyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate

C31H34N2O6 — CID 505610

IUPACtert-butyl 4-[3-(4-hydroxypiperidine-1-carbonyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate
SMILESCC(C)(C)OC(=O)C(=O)CC(=O)N(Cc1ccc2ccccc2c1)c1cccc(C(=O)N2CCC(O)CC2)c1
InChIInChI=1S/C31H34N2O6/c1-31(2,3)39-30(38)27(35)19-28(36)33(20-21-11-12-22-7-4-5-8-23(22)17-21)25-10-6-9-24(18-25)29(37)32-15-13-26(34)14-16-32/h4-12,17-18,26,34H,13-16,19-20H2,1-3H3
InChIKeyYVAMLOGMUNICLK-UHFFFAOYSA-N
MW530.62 g/mol
LogP4.27
Rot. Bonds7

About tert-butyl 4-[3-(4-hydroxypiperidine-1-carbonyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate

tert-butyl 4-[3-(4-hydroxypiperidine-1-carbonyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate (PubChem CID 505610) has the molecular formula C31H34N2O6 and a molecular weight of 530.62 g/mol. Its IUPAC name is tert-butyl 4-[3-(4-hydroxypiperidine-1-carbonyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-[3-(4-hydroxypiperidine-1-carbonyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate
PubChem CID505610
Molecular FormulaC31H34N2O6
Molecular Weight530.62 g/mol
Exact Mass530.24
IUPAC Nametert-butyl 4-[3-(4-hydroxypiperidine-1-carbonyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate
SMILESCC(C)(C)OC(=O)C(=O)CC(=O)N(Cc1ccc2ccccc2c1)c1cccc(C(=O)N2CCC(O)CC2)c1
InChIInChI=1S/C31H34N2O6/c1-31(2,3)39-30(38)27(35)19-28(36)33(20-21-11-12-22-7-4-5-8-23(22)17-21)25-10-6-9-24(18-25)29(37)32-15-13-26(34)14-16-32/h4-12,17-18,26,34H,13-16,19-20H2,1-3H3
InChIKeyYVAMLOGMUNICLK-UHFFFAOYSA-N
XLogP4.27
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.62
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(4-hydroxypiperidine-1-carbonyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate?
The IUPAC name of tert-butyl 4-[3-(4-hydroxypiperidine-1-carbonyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate (CID 505610) is tert-butyl 4-[3-(4-hydroxypiperidine-1-carbonyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate.
What is the SMILES notation for tert-butyl 4-[3-(4-hydroxypiperidine-1-carbonyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate?
The canonical SMILES for tert-butyl 4-[3-(4-hydroxypiperidine-1-carbonyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate is CC(C)(C)OC(=O)C(=O)CC(=O)N(Cc1ccc2ccccc2c1)c1cccc(C(=O)N2CCC(O)CC2)c1.
What is the InChIKey of tert-butyl 4-[3-(4-hydroxypiperidine-1-carbonyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate?
The InChIKey is YVAMLOGMUNICLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O6/c1-31(2,3)39-30(38)27(35)19-28(36)33(20-21-11-12-22-7-4-5-8-23(22)17-21)25-10-6-9-24(18-25)29(37)32-15-13-26(34)14-16-32/h4-12,17-18,26,34H,13-16,19-20H2,1-3H3.
What are the key properties of tert-butyl 4-[3-(4-hydroxypiperidine-1-carbonyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate?
tert-butyl 4-[3-(4-hydroxypiperidine-1-carbonyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate has a molecular weight of 530.62 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(4-hydroxypiperidine-1-carbonyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate is sourced from PubChem (CID 505610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).