tert-butyl 2-[(1'-benzyl-1,3-dioxospiro[naphthalene-4,4'-piperidine]-2-carbonyl)amino]acetate

C28H32N2O5 — CID 90785218

IUPACtert-butyl 2-[(1'-benzyl-1,3-dioxospiro[naphthalene-4,4'-piperidine]-2-carbonyl)amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)C1C(=O)c2ccccc2C2(CCN(Cc3ccccc3)CC2)C1=O
InChIInChI=1S/C28H32N2O5/c1-27(2,3)35-22(31)17-29-26(34)23-24(32)20-11-7-8-12-21(20)28(25(23)33)13-15-30(16-14-28)18-19-9-5-4-6-10-19/h4-12,23H,13-18H2,1-3H3,(H,29,34)
InChIKeyDNVLILOSIBGNOG-UHFFFAOYSA-N
MW476.57 g/mol
LogP3.06
Rot. Bonds5

About tert-butyl 2-[(1'-benzyl-1,3-dioxospiro[naphthalene-4,4'-piperidine]-2-carbonyl)amino]acetate

tert-butyl 2-[(1'-benzyl-1,3-dioxospiro[naphthalene-4,4'-piperidine]-2-carbonyl)amino]acetate (PubChem CID 90785218) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is tert-butyl 2-[(1'-benzyl-1,3-dioxospiro[naphthalene-4,4'-piperidine]-2-carbonyl)amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1'-benzyl-1,3-dioxospiro[naphthalene-4,4'-piperidine]-2-carbonyl)amino]acetate
PubChem CID90785218
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Nametert-butyl 2-[(1'-benzyl-1,3-dioxospiro[naphthalene-4,4'-piperidine]-2-carbonyl)amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)C1C(=O)c2ccccc2C2(CCN(Cc3ccccc3)CC2)C1=O
InChIInChI=1S/C28H32N2O5/c1-27(2,3)35-22(31)17-29-26(34)23-24(32)20-11-7-8-12-21(20)28(25(23)33)13-15-30(16-14-28)18-19-9-5-4-6-10-19/h4-12,23H,13-18H2,1-3H3,(H,29,34)
InChIKeyDNVLILOSIBGNOG-UHFFFAOYSA-N
XLogP3.06
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1'-benzyl-1,3-dioxospiro[naphthalene-4,4'-piperidine]-2-carbonyl)amino]acetate?
The IUPAC name of tert-butyl 2-[(1'-benzyl-1,3-dioxospiro[naphthalene-4,4'-piperidine]-2-carbonyl)amino]acetate (CID 90785218) is tert-butyl 2-[(1'-benzyl-1,3-dioxospiro[naphthalene-4,4'-piperidine]-2-carbonyl)amino]acetate.
What is the SMILES notation for tert-butyl 2-[(1'-benzyl-1,3-dioxospiro[naphthalene-4,4'-piperidine]-2-carbonyl)amino]acetate?
The canonical SMILES for tert-butyl 2-[(1'-benzyl-1,3-dioxospiro[naphthalene-4,4'-piperidine]-2-carbonyl)amino]acetate is CC(C)(C)OC(=O)CNC(=O)C1C(=O)c2ccccc2C2(CCN(Cc3ccccc3)CC2)C1=O.
What is the InChIKey of tert-butyl 2-[(1'-benzyl-1,3-dioxospiro[naphthalene-4,4'-piperidine]-2-carbonyl)amino]acetate?
The InChIKey is DNVLILOSIBGNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O5/c1-27(2,3)35-22(31)17-29-26(34)23-24(32)20-11-7-8-12-21(20)28(25(23)33)13-15-30(16-14-28)18-19-9-5-4-6-10-19/h4-12,23H,13-18H2,1-3H3,(H,29,34).
What are the key properties of tert-butyl 2-[(1'-benzyl-1,3-dioxospiro[naphthalene-4,4'-piperidine]-2-carbonyl)amino]acetate?
tert-butyl 2-[(1'-benzyl-1,3-dioxospiro[naphthalene-4,4'-piperidine]-2-carbonyl)amino]acetate has a molecular weight of 476.57 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1'-benzyl-1,3-dioxospiro[naphthalene-4,4'-piperidine]-2-carbonyl)amino]acetate is sourced from PubChem (CID 90785218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).