tert-butyl 2-[(1'-benzyl-7-chloro-1,3-dioxospiro[naphthalene-4,4'-piperidine]-2-carbonyl)amino]acetate

C28H31ClN2O5 — CID 90691648

IUPACtert-butyl 2-[(1'-benzyl-7-chloro-1,3-dioxospiro[naphthalene-4,4'-piperidine]-2-carbonyl)amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)C1C(=O)c2cc(Cl)ccc2C2(CCN(Cc3ccccc3)CC2)C1=O
InChIInChI=1S/C28H31ClN2O5/c1-27(2,3)36-22(32)16-30-26(35)23-24(33)20-15-19(29)9-10-21(20)28(25(23)34)11-13-31(14-12-28)17-18-7-5-4-6-8-18/h4-10,15,23H,11-14,16-17H2,1-3H3,(H,30,35)
InChIKeyRUMWXTTXWGLCHF-UHFFFAOYSA-N
MW511.02 g/mol
LogP3.71
Rot. Bonds5

About tert-butyl 2-[(1'-benzyl-7-chloro-1,3-dioxospiro[naphthalene-4,4'-piperidine]-2-carbonyl)amino]acetate

tert-butyl 2-[(1'-benzyl-7-chloro-1,3-dioxospiro[naphthalene-4,4'-piperidine]-2-carbonyl)amino]acetate (PubChem CID 90691648) has the molecular formula C28H31ClN2O5 and a molecular weight of 511.02 g/mol. Its IUPAC name is tert-butyl 2-[(1'-benzyl-7-chloro-1,3-dioxospiro[naphthalene-4,4'-piperidine]-2-carbonyl)amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1'-benzyl-7-chloro-1,3-dioxospiro[naphthalene-4,4'-piperidine]-2-carbonyl)amino]acetate
PubChem CID90691648
Molecular FormulaC28H31ClN2O5
Molecular Weight511.02 g/mol
Exact Mass510.19
IUPAC Nametert-butyl 2-[(1'-benzyl-7-chloro-1,3-dioxospiro[naphthalene-4,4'-piperidine]-2-carbonyl)amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)C1C(=O)c2cc(Cl)ccc2C2(CCN(Cc3ccccc3)CC2)C1=O
InChIInChI=1S/C28H31ClN2O5/c1-27(2,3)36-22(32)16-30-26(35)23-24(33)20-15-19(29)9-10-21(20)28(25(23)34)11-13-31(14-12-28)17-18-7-5-4-6-8-18/h4-10,15,23H,11-14,16-17H2,1-3H3,(H,30,35)
InChIKeyRUMWXTTXWGLCHF-UHFFFAOYSA-N
XLogP3.71
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.02
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(1'-benzyl-7-chloro-1,3-dioxospiro[naphthalene-4,4'-piperidine]-2-carbonyl)amino]acetate with MolForge

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Related Compounds

tert-butyl 2-[(1'-benzyl-1,3-dioxospiro[naphthalene-4,4'-piperidine]-2-carbonyl)amino]acetate
CID 90785218
CID 90998076
CID 90998076
tert-butyl 2-[(6-fluoro-1,3-dioxospiro[naphthalene-4,4'-oxane]-2-carbonyl)amino]acetate
CID 91475069
tert-butyl 2-(1-benzyl-4-hydroxypiperidin-4-yl)acetate;ethane
CID 177011643
tert-butyl N-[(1-benzyl-4-phenylpiperidin-4-yl)methyl]carbamate
CID 59332945
tert-butyl N-[1-benzyl-4-(2,4-difluorophenyl)piperidin-4-yl]carbamate
CID 166070730
tert-butyl N-[(1-benzyl-4-pyridin-2-ylpiperidin-4-yl)methyl]carbamate
CID 127264024
tert-butyl 2-amino-2-(1-benzyl-4-hydroxypiperidin-4-yl)acetate
CID 69414976
tert-butyl N-[[(3R,4S)-1-benzyl-3,4-dihydroxypiperidin-4-yl]methyl]carbamate
CID 125130365
1'-benzyl-5-chlorospiro[1H-indole-3,4'-piperidine]-2-one
CID 86180111
benzyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 13118734
methyl 2-[(1-benzylpiperidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 67597365

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1'-benzyl-7-chloro-1,3-dioxospiro[naphthalene-4,4'-piperidine]-2-carbonyl)amino]acetate?
The IUPAC name of tert-butyl 2-[(1'-benzyl-7-chloro-1,3-dioxospiro[naphthalene-4,4'-piperidine]-2-carbonyl)amino]acetate (CID 90691648) is tert-butyl 2-[(1'-benzyl-7-chloro-1,3-dioxospiro[naphthalene-4,4'-piperidine]-2-carbonyl)amino]acetate.
What is the SMILES notation for tert-butyl 2-[(1'-benzyl-7-chloro-1,3-dioxospiro[naphthalene-4,4'-piperidine]-2-carbonyl)amino]acetate?
The canonical SMILES for tert-butyl 2-[(1'-benzyl-7-chloro-1,3-dioxospiro[naphthalene-4,4'-piperidine]-2-carbonyl)amino]acetate is CC(C)(C)OC(=O)CNC(=O)C1C(=O)c2cc(Cl)ccc2C2(CCN(Cc3ccccc3)CC2)C1=O.
What is the InChIKey of tert-butyl 2-[(1'-benzyl-7-chloro-1,3-dioxospiro[naphthalene-4,4'-piperidine]-2-carbonyl)amino]acetate?
The InChIKey is RUMWXTTXWGLCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2O5/c1-27(2,3)36-22(32)16-30-26(35)23-24(33)20-15-19(29)9-10-21(20)28(25(23)34)11-13-31(14-12-28)17-18-7-5-4-6-8-18/h4-10,15,23H,11-14,16-17H2,1-3H3,(H,30,35).
What are the key properties of tert-butyl 2-[(1'-benzyl-7-chloro-1,3-dioxospiro[naphthalene-4,4'-piperidine]-2-carbonyl)amino]acetate?
tert-butyl 2-[(1'-benzyl-7-chloro-1,3-dioxospiro[naphthalene-4,4'-piperidine]-2-carbonyl)amino]acetate has a molecular weight of 511.02 g/mol, XLogP of 3.71, 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-7-chloro-1,3-dioxospiro[naphthalene-4,4'-piperidine]-2-carbonyl)amino]acetate is sourced from PubChem (CID 90691648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).