1-O'-tert-butyl 1-O,1-O'-diethyl spiro[2H-indene-3,4'-piperidine]-1,1,1'-tricarboxylate

C24H33NO6 — CID 139654515

IUPAC1-O'-tert-butyl 1-O,1-O'-diethyl spiro[2H-indene-3,4'-piperidine]-1,1,1'-tricarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2(CCN(C(=O)OC(C)(C)C)CC2)c2ccccc21
InChIInChI=1S/C24H33NO6/c1-6-29-19(26)24(20(27)30-7-2)16-23(17-10-8-9-11-18(17)24)12-14-25(15-13-23)21(28)31-22(3,4)5/h8-11H,6-7,12-16H2,1-5H3
InChIKeyMFRBCBIGKXSXON-UHFFFAOYSA-N
MW431.53 g/mol
LogP3.72
Rot. Bonds4

About 1-O'-tert-butyl 1-O,1-O'-diethyl spiro[2H-indene-3,4'-piperidine]-1,1,1'-tricarboxylate

1-O'-tert-butyl 1-O,1-O'-diethyl spiro[2H-indene-3,4'-piperidine]-1,1,1'-tricarboxylate (PubChem CID 139654515) has the molecular formula C24H33NO6 and a molecular weight of 431.53 g/mol. Its IUPAC name is 1-O'-tert-butyl 1-O,1-O'-diethyl spiro[2H-indene-3,4'-piperidine]-1,1,1'-tricarboxylate.

Molecular Properties

Compound Name1-O'-tert-butyl 1-O,1-O'-diethyl spiro[2H-indene-3,4'-piperidine]-1,1,1'-tricarboxylate
PubChem CID139654515
Molecular FormulaC24H33NO6
Molecular Weight431.53 g/mol
Exact Mass431.23
IUPAC Name1-O'-tert-butyl 1-O,1-O'-diethyl spiro[2H-indene-3,4'-piperidine]-1,1,1'-tricarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2(CCN(C(=O)OC(C)(C)C)CC2)c2ccccc21
InChIInChI=1S/C24H33NO6/c1-6-29-19(26)24(20(27)30-7-2)16-23(17-10-8-9-11-18(17)24)12-14-25(15-13-23)21(28)31-22(3,4)5/h8-11H,6-7,12-16H2,1-5H3
InChIKeyMFRBCBIGKXSXON-UHFFFAOYSA-N
XLogP3.72
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl spiro[bicyclo[4.2.0]octa-1,3,5-triene-7,4'-piperidine]-1'-carboxylate
CID 146553615
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CID 58993693
tert-butyl (1R)-1-aminospiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;hydrochloride
CID 70149448
1-O-tert-butyl 4-O-ethyl 4-(6-bromo-2-pyridinyl)piperidine-1,4-dicarboxylate
CID 89285207
1-O-tert-butyl 4-O-ethyl 4-(pyridin-2-ylmethyl)piperidine-1,4-dicarboxylate
CID 162726373
1-O-tert-butyl 4-O-ethyl 4-acetylpiperidine-1,4-dicarboxylate
CID 82124676
tert-butyl 1-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 18673576
1-O-tert-butyl 4-O-ethyl 4-propan-2-ylpiperidine-1,4-dicarboxylate
CID 53393416
1-O-tert-butyl 4-O-ethyl 4-ethenylpiperidine-1,4-dicarboxylate
CID 118176170
4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate
CID 132989321
1-O-tert-butyl 4-O-ethyl 4-[(2-nitrophenyl)methyl]piperidine-1,4-dicarboxylate
CID 54074348
1-O-tert-butyl 4-O-ethyl 4-(2,2,2-trifluoroethyl)piperidine-1,4-dicarboxylate
CID 59527747

Frequently Asked Questions

What is the IUPAC name of 1-O'-tert-butyl 1-O,1-O'-diethyl spiro[2H-indene-3,4'-piperidine]-1,1,1'-tricarboxylate?
The IUPAC name of 1-O'-tert-butyl 1-O,1-O'-diethyl spiro[2H-indene-3,4'-piperidine]-1,1,1'-tricarboxylate (CID 139654515) is 1-O'-tert-butyl 1-O,1-O'-diethyl spiro[2H-indene-3,4'-piperidine]-1,1,1'-tricarboxylate.
What is the SMILES notation for 1-O'-tert-butyl 1-O,1-O'-diethyl spiro[2H-indene-3,4'-piperidine]-1,1,1'-tricarboxylate?
The canonical SMILES for 1-O'-tert-butyl 1-O,1-O'-diethyl spiro[2H-indene-3,4'-piperidine]-1,1,1'-tricarboxylate is CCOC(=O)C1(C(=O)OCC)CC2(CCN(C(=O)OC(C)(C)C)CC2)c2ccccc21.
What is the InChIKey of 1-O'-tert-butyl 1-O,1-O'-diethyl spiro[2H-indene-3,4'-piperidine]-1,1,1'-tricarboxylate?
The InChIKey is MFRBCBIGKXSXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO6/c1-6-29-19(26)24(20(27)30-7-2)16-23(17-10-8-9-11-18(17)24)12-14-25(15-13-23)21(28)31-22(3,4)5/h8-11H,6-7,12-16H2,1-5H3.
What are the key properties of 1-O'-tert-butyl 1-O,1-O'-diethyl spiro[2H-indene-3,4'-piperidine]-1,1,1'-tricarboxylate?
1-O'-tert-butyl 1-O,1-O'-diethyl spiro[2H-indene-3,4'-piperidine]-1,1,1'-tricarboxylate has a molecular weight of 431.53 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O'-tert-butyl 1-O,1-O'-diethyl spiro[2H-indene-3,4'-piperidine]-1,1,1'-tricarboxylate is sourced from PubChem (CID 139654515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).