1-O'-tert-butyl 1-O-ethyl 5,6-dimethylspiro[indene-3,4'-piperidine]-1,1'-dicarboxylate;ethane

C25H37NO4 — CID 142950861

IUPAC1-O'-tert-butyl 1-O-ethyl 5,6-dimethylspiro[indene-3,4'-piperidine]-1,1'-dicarboxylate;ethane
SMILESCC.CCOC(=O)C1=CC2(CCN(C(=O)OC(C)(C)C)CC2)c2cc(C)c(C)cc21
InChIInChI=1S/C23H31NO4.C2H6/c1-7-27-20(25)18-14-23(19-13-16(3)15(2)12-17(18)19)8-10-24(11-9-23)21(26)28-22(4,5)6;1-2/h12-14H,7-11H2,1-6H3;1-2H3
InChIKeyUZEVWWKQASCTRM-UHFFFAOYSA-N
MW415.57 g/mol
LogP5.56
Rot. Bonds2

About 1-O'-tert-butyl 1-O-ethyl 5,6-dimethylspiro[indene-3,4'-piperidine]-1,1'-dicarboxylate;ethane

1-O'-tert-butyl 1-O-ethyl 5,6-dimethylspiro[indene-3,4'-piperidine]-1,1'-dicarboxylate;ethane (PubChem CID 142950861) has the molecular formula C25H37NO4 and a molecular weight of 415.57 g/mol. Its IUPAC name is 1-O'-tert-butyl 1-O-ethyl 5,6-dimethylspiro[indene-3,4'-piperidine]-1,1'-dicarboxylate;ethane.

Molecular Properties

Compound Name1-O'-tert-butyl 1-O-ethyl 5,6-dimethylspiro[indene-3,4'-piperidine]-1,1'-dicarboxylate;ethane
PubChem CID142950861
Molecular FormulaC25H37NO4
Molecular Weight415.57 g/mol
Exact Mass415.27
IUPAC Name1-O'-tert-butyl 1-O-ethyl 5,6-dimethylspiro[indene-3,4'-piperidine]-1,1'-dicarboxylate;ethane
SMILESCC.CCOC(=O)C1=CC2(CCN(C(=O)OC(C)(C)C)CC2)c2cc(C)c(C)cc21
InChIInChI=1S/C23H31NO4.C2H6/c1-7-27-20(25)18-14-23(19-13-16(3)15(2)12-17(18)19)8-10-24(11-9-23)21(26)28-22(4,5)6;1-2/h12-14H,7-11H2,1-6H3;1-2H3
InChIKeyUZEVWWKQASCTRM-UHFFFAOYSA-N
XLogP5.56
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.57
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-O'-tert-butyl 1-O-ethyl 5,6-dimethylspiro[indene-3,4'-piperidine]-1,1'-dicarboxylate;ethane with MolForge

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Related Compounds

1-O-tert-butyl 4-O-ethyl 4-pyridin-4-ylpiperidine-1,4-dicarboxylate
CID 58993693
tert-butyl 3-(pentan-3-ylcarbamoyl)spiro[indene-1,4'-piperidine]-1'-carboxylate
CID 59600632
tert-butyl 4-(4-ethoxycarbonylpyrazol-1-yl)-4-(trifluoromethyl)piperidine-1-carboxylate
CID 155194335
1-O-tert-butyl 4-O-ethyl 4-acetylpiperidine-1,4-dicarboxylate
CID 82124676
4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate
CID 132989321
1-O-tert-butyl 4-O-ethyl 2,3-dihydropyrrole-1,4-dicarboxylate
CID 11806783
1-O-tert-butyl 4-O-ethyl 4-(2-chloro-4-pyridinyl)piperidine-1,4-dicarboxylate
CID 90024521
9-O-tert-butyl 4-O-ethyl 1-hydroxy-2-oxa-3,9-diazaspiro[5.5]undec-3-ene-4,9-dicarboxylate
CID 134497947
tert-butyl 4-[4-(2,5-dimethylpyrrol-1-yl)-2-methylphenyl]-4-hydroxypiperidine-1-carboxylate
CID 67170370
tert-butyl 3-trimethylstannylspiro[indene-1,4'-piperidine]-1'-carboxylate
CID 70343549
1-O-tert-butyl 4-O-ethyl 4-[chloro-bis[4-(trifluoromethyl)phenyl]methyl]piperidine-1,4-dicarboxylate
CID 86633665
ethyl 4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate
CID 46739184

Frequently Asked Questions

What is the IUPAC name of 1-O'-tert-butyl 1-O-ethyl 5,6-dimethylspiro[indene-3,4'-piperidine]-1,1'-dicarboxylate;ethane?
The IUPAC name of 1-O'-tert-butyl 1-O-ethyl 5,6-dimethylspiro[indene-3,4'-piperidine]-1,1'-dicarboxylate;ethane (CID 142950861) is 1-O'-tert-butyl 1-O-ethyl 5,6-dimethylspiro[indene-3,4'-piperidine]-1,1'-dicarboxylate;ethane.
What is the SMILES notation for 1-O'-tert-butyl 1-O-ethyl 5,6-dimethylspiro[indene-3,4'-piperidine]-1,1'-dicarboxylate;ethane?
The canonical SMILES for 1-O'-tert-butyl 1-O-ethyl 5,6-dimethylspiro[indene-3,4'-piperidine]-1,1'-dicarboxylate;ethane is CC.CCOC(=O)C1=CC2(CCN(C(=O)OC(C)(C)C)CC2)c2cc(C)c(C)cc21.
What is the InChIKey of 1-O'-tert-butyl 1-O-ethyl 5,6-dimethylspiro[indene-3,4'-piperidine]-1,1'-dicarboxylate;ethane?
The InChIKey is UZEVWWKQASCTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO4.C2H6/c1-7-27-20(25)18-14-23(19-13-16(3)15(2)12-17(18)19)8-10-24(11-9-23)21(26)28-22(4,5)6;1-2/h12-14H,7-11H2,1-6H3;1-2H3.
What are the key properties of 1-O'-tert-butyl 1-O-ethyl 5,6-dimethylspiro[indene-3,4'-piperidine]-1,1'-dicarboxylate;ethane?
1-O'-tert-butyl 1-O-ethyl 5,6-dimethylspiro[indene-3,4'-piperidine]-1,1'-dicarboxylate;ethane has a molecular weight of 415.57 g/mol, XLogP of 5.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O'-tert-butyl 1-O-ethyl 5,6-dimethylspiro[indene-3,4'-piperidine]-1,1'-dicarboxylate;ethane is sourced from PubChem (CID 142950861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).