tert-butyl 2,4-dioxo-3-(3-oxo-3-phenylmethoxypropyl)-1-oxa-3,9-diazaspiro[5.5]undecane-9-carboxylate

C23H30N2O7 — CID 59311882

IUPACtert-butyl 2,4-dioxo-3-(3-oxo-3-phenylmethoxypropyl)-1-oxa-3,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)N(CCC(=O)OCc1ccccc1)C(=O)O2
InChIInChI=1S/C23H30N2O7/c1-22(2,3)31-20(28)24-13-10-23(11-14-24)15-18(26)25(21(29)32-23)12-9-19(27)30-16-17-7-5-4-6-8-17/h4-8H,9-16H2,1-3H3
InChIKeyQQUAAGQXXAUCPV-UHFFFAOYSA-N
MW446.50 g/mol
LogP3.26
Rot. Bonds5

About tert-butyl 2,4-dioxo-3-(3-oxo-3-phenylmethoxypropyl)-1-oxa-3,9-diazaspiro[5.5]undecane-9-carboxylate

tert-butyl 2,4-dioxo-3-(3-oxo-3-phenylmethoxypropyl)-1-oxa-3,9-diazaspiro[5.5]undecane-9-carboxylate (PubChem CID 59311882) has the molecular formula C23H30N2O7 and a molecular weight of 446.50 g/mol. Its IUPAC name is tert-butyl 2,4-dioxo-3-(3-oxo-3-phenylmethoxypropyl)-1-oxa-3,9-diazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,4-dioxo-3-(3-oxo-3-phenylmethoxypropyl)-1-oxa-3,9-diazaspiro[5.5]undecane-9-carboxylate
PubChem CID59311882
Molecular FormulaC23H30N2O7
Molecular Weight446.50 g/mol
Exact Mass446.21
IUPAC Nametert-butyl 2,4-dioxo-3-(3-oxo-3-phenylmethoxypropyl)-1-oxa-3,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)N(CCC(=O)OCc1ccccc1)C(=O)O2
InChIInChI=1S/C23H30N2O7/c1-22(2,3)31-20(28)24-13-10-23(11-14-24)15-18(26)25(21(29)32-23)12-9-19(27)30-16-17-7-5-4-6-8-17/h4-8H,9-16H2,1-3H3
InChIKeyQQUAAGQXXAUCPV-UHFFFAOYSA-N
XLogP3.26
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

4-O-benzyl 1-O-tert-butyl 4-formyloxypiperidine-1,4-dicarboxylate
CID 174582044
tert-butyl 4-(iodomethyl)-4-phenylmethoxypiperidine-1-carboxylate
CID 104969586
tert-butyl 4-methoxy-4-(phenylmethoxymethyl)piperidine-1-carboxylate
CID 71268626
tert-butyl spiro[3H-1-benzofuran-2,4'-piperidine]-1'-carboxylate
CID 121418613
tert-butyl 3-benzyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate
CID 158570326
tert-butyl 4-[2-[bis(2-oxo-2-phenylmethoxyethyl)amino]ethyl]piperazine-1-carboxylate
CID 153393655
tert-butyl 4-[(4-hydroxy-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylate
CID 172592582
benzyl 2-formamidoacetate;ditert-butyl piperazine-1,4-dicarboxylate
CID 142005002
tritert-butyl 11-(2-oxo-2-phenylmethoxyethyl)-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
CID 25179082
tert-butyl 9-(1-phenylmethoxycarbonylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 166095550
9-O-benzyl 2-O-tert-butyl (5R)-2,6,9-triazaspiro[4.5]decane-2,9-dicarboxylate
CID 97111040
tert-butyl 4-[N'-(5-oxo-5-phenylmethoxypentyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 110028875

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,4-dioxo-3-(3-oxo-3-phenylmethoxypropyl)-1-oxa-3,9-diazaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of tert-butyl 2,4-dioxo-3-(3-oxo-3-phenylmethoxypropyl)-1-oxa-3,9-diazaspiro[5.5]undecane-9-carboxylate (CID 59311882) is tert-butyl 2,4-dioxo-3-(3-oxo-3-phenylmethoxypropyl)-1-oxa-3,9-diazaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for tert-butyl 2,4-dioxo-3-(3-oxo-3-phenylmethoxypropyl)-1-oxa-3,9-diazaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for tert-butyl 2,4-dioxo-3-(3-oxo-3-phenylmethoxypropyl)-1-oxa-3,9-diazaspiro[5.5]undecane-9-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)N(CCC(=O)OCc1ccccc1)C(=O)O2.
What is the InChIKey of tert-butyl 2,4-dioxo-3-(3-oxo-3-phenylmethoxypropyl)-1-oxa-3,9-diazaspiro[5.5]undecane-9-carboxylate?
The InChIKey is QQUAAGQXXAUCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O7/c1-22(2,3)31-20(28)24-13-10-23(11-14-24)15-18(26)25(21(29)32-23)12-9-19(27)30-16-17-7-5-4-6-8-17/h4-8H,9-16H2,1-3H3.
What are the key properties of tert-butyl 2,4-dioxo-3-(3-oxo-3-phenylmethoxypropyl)-1-oxa-3,9-diazaspiro[5.5]undecane-9-carboxylate?
tert-butyl 2,4-dioxo-3-(3-oxo-3-phenylmethoxypropyl)-1-oxa-3,9-diazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 446.50 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,4-dioxo-3-(3-oxo-3-phenylmethoxypropyl)-1-oxa-3,9-diazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 59311882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).