1-O-benzyl 1-O'-tert-butyl spiro[2,4-dihydroquinoline-3,4'-piperidine]-1,1'-dicarboxylate

C26H32N2O4 — CID 118412303

IUPAC1-O-benzyl 1-O'-tert-butyl spiro[2,4-dihydroquinoline-3,4'-piperidine]-1,1'-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)Cc1ccccc1N(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C26H32N2O4/c1-25(2,3)32-23(29)27-15-13-26(14-16-27)17-21-11-7-8-12-22(21)28(19-26)24(30)31-18-20-9-5-4-6-10-20/h4-12H,13-19H2,1-3H3
InChIKeyPCSCKJZRAICARX-UHFFFAOYSA-N
MW436.55 g/mol
LogP5.40
Rot. Bonds2

About 1-O-benzyl 1-O'-tert-butyl spiro[2,4-dihydroquinoline-3,4'-piperidine]-1,1'-dicarboxylate

1-O-benzyl 1-O'-tert-butyl spiro[2,4-dihydroquinoline-3,4'-piperidine]-1,1'-dicarboxylate (PubChem CID 118412303) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is 1-O-benzyl 1-O'-tert-butyl spiro[2,4-dihydroquinoline-3,4'-piperidine]-1,1'-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 1-O'-tert-butyl spiro[2,4-dihydroquinoline-3,4'-piperidine]-1,1'-dicarboxylate
PubChem CID118412303
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Name1-O-benzyl 1-O'-tert-butyl spiro[2,4-dihydroquinoline-3,4'-piperidine]-1,1'-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)Cc1ccccc1N(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C26H32N2O4/c1-25(2,3)32-23(29)27-15-13-26(14-16-27)17-21-11-7-8-12-22(21)28(19-26)24(30)31-18-20-9-5-4-6-10-20/h4-12H,13-19H2,1-3H3
InChIKeyPCSCKJZRAICARX-UHFFFAOYSA-N
XLogP5.40
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.55
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-O-benzyl 8-O-tert-butyl (3S)-3-(hydroxymethyl)-2,8-diazaspiro[4.5]decane-2,8-dicarboxylate
CID 124518922
tert-butyl 9-(1-phenylmethoxycarbonylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 166095550
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
tert-butyl 4-[(4-hydroxy-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylate
CID 172592582
4-O-benzyl 1-O-tert-butyl 4-formyloxypiperidine-1,4-dicarboxylate
CID 174582044
9-O-benzyl 2-O-tert-butyl (5R)-2,6,9-triazaspiro[4.5]decane-2,9-dicarboxylate
CID 97111040
(4S,5R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylmethoxycarbonyl-2,7-diazaspiro[4.4]nonane-4-carboxylic acid
CID 97110966
tert-butyl (5R)-7-[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 166116219
3-O-benzyl 9-O-tert-butyl 5-(aminomethyl)-3,9-diazaspiro[5.5]undecane-3,9-dicarboxylate
CID 71305297
(5S)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-phenylmethoxycarbonyl-2,7-diazaspiro[3.4]octane-5-carboxylic acid
CID 155893633
tert-butyl 2-benzyl-2,8-diazaspiro[3.6]decane-8-carboxylate
CID 139877676
benzyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 19691286

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 1-O'-tert-butyl spiro[2,4-dihydroquinoline-3,4'-piperidine]-1,1'-dicarboxylate?
The IUPAC name of 1-O-benzyl 1-O'-tert-butyl spiro[2,4-dihydroquinoline-3,4'-piperidine]-1,1'-dicarboxylate (CID 118412303) is 1-O-benzyl 1-O'-tert-butyl spiro[2,4-dihydroquinoline-3,4'-piperidine]-1,1'-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 1-O'-tert-butyl spiro[2,4-dihydroquinoline-3,4'-piperidine]-1,1'-dicarboxylate?
The canonical SMILES for 1-O-benzyl 1-O'-tert-butyl spiro[2,4-dihydroquinoline-3,4'-piperidine]-1,1'-dicarboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)Cc1ccccc1N(C(=O)OCc1ccccc1)C2.
What is the InChIKey of 1-O-benzyl 1-O'-tert-butyl spiro[2,4-dihydroquinoline-3,4'-piperidine]-1,1'-dicarboxylate?
The InChIKey is PCSCKJZRAICARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-25(2,3)32-23(29)27-15-13-26(14-16-27)17-21-11-7-8-12-22(21)28(19-26)24(30)31-18-20-9-5-4-6-10-20/h4-12H,13-19H2,1-3H3.
What are the key properties of 1-O-benzyl 1-O'-tert-butyl spiro[2,4-dihydroquinoline-3,4'-piperidine]-1,1'-dicarboxylate?
1-O-benzyl 1-O'-tert-butyl spiro[2,4-dihydroquinoline-3,4'-piperidine]-1,1'-dicarboxylate has a molecular weight of 436.55 g/mol, XLogP of 5.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 1-O'-tert-butyl spiro[2,4-dihydroquinoline-3,4'-piperidine]-1,1'-dicarboxylate is sourced from PubChem (CID 118412303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).