1-O-benzyl 8-O-tert-butyl 1,8-diazaspiro[3.5]nonane-1,8-dicarboxylate;tert-butyl 3-amino-3-(2-hydroxyethyl)piperidine-1-carboxylate

C32H52N4O7 — CID 158844308

IUPAC1-O-benzyl 8-O-tert-butyl 1,8-diazaspiro[3.5]nonane-1,8-dicarboxylate;tert-butyl 3-amino-3-(2-hydroxyethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(N)(CCO)C1.CC(C)(C)OC(=O)N1CCCC2(CCN2C(=O)OCc2ccccc2)C1
InChIInChI=1S/C20H28N2O4.C12H24N2O3/c1-19(2,3)26-17(23)21-12-7-10-20(15-21)11-13-22(20)18(24)25-14-16-8-5-4-6-9-16;1-11(2,3)17-10(16)14-7-4-5-12(13,9-14)6-8-15/h4-6,8-9H,7,10-15H2,1-3H3;15H,4-9,13H2,1-3H3
InChIKeyIYQBBRARRCDHNO-UHFFFAOYSA-N
MW604.79 g/mol
LogP4.90
Rot. Bonds4

About 1-O-benzyl 8-O-tert-butyl 1,8-diazaspiro[3.5]nonane-1,8-dicarboxylate;tert-butyl 3-amino-3-(2-hydroxyethyl)piperidine-1-carboxylate

1-O-benzyl 8-O-tert-butyl 1,8-diazaspiro[3.5]nonane-1,8-dicarboxylate;tert-butyl 3-amino-3-(2-hydroxyethyl)piperidine-1-carboxylate (PubChem CID 158844308) has the molecular formula C32H52N4O7 and a molecular weight of 604.79 g/mol. Its IUPAC name is 1-O-benzyl 8-O-tert-butyl 1,8-diazaspiro[3.5]nonane-1,8-dicarboxylate;tert-butyl 3-amino-3-(2-hydroxyethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Name1-O-benzyl 8-O-tert-butyl 1,8-diazaspiro[3.5]nonane-1,8-dicarboxylate;tert-butyl 3-amino-3-(2-hydroxyethyl)piperidine-1-carboxylate
PubChem CID158844308
Molecular FormulaC32H52N4O7
Molecular Weight604.79 g/mol
Exact Mass604.38
IUPAC Name1-O-benzyl 8-O-tert-butyl 1,8-diazaspiro[3.5]nonane-1,8-dicarboxylate;tert-butyl 3-amino-3-(2-hydroxyethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(N)(CCO)C1.CC(C)(C)OC(=O)N1CCCC2(CCN2C(=O)OCc2ccccc2)C1
InChIInChI=1S/C20H28N2O4.C12H24N2O3/c1-19(2,3)26-17(23)21-12-7-10-20(15-21)11-13-22(20)18(24)25-14-16-8-5-4-6-9-16;1-11(2,3)17-10(16)14-7-4-5-12(13,9-14)6-8-15/h4-6,8-9H,7,10-15H2,1-3H3;15H,4-9,13H2,1-3H3
InChIKeyIYQBBRARRCDHNO-UHFFFAOYSA-N
XLogP4.90
TPSA134.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.79
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-O-benzyl 8-O-tert-butyl 1,8-diazaspiro[3.5]nonane-1,8-dicarboxylate;tert-butyl 3-amino-3-(2-hydroxyethyl)piperidine-1-carboxylate with MolForge

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Related Compounds

benzyl 3-amino-3-ethylpiperidine-1-carboxylate
CID 165464075
6-O-benzyl 2-O-tert-butyl 8-oxo-2,6,9-triazaspiro[4.5]decane-2,6-dicarboxylate
CID 71305336
tert-butyl (3S)-3-amino-3-(hydroxymethyl)piperidine-1-carboxylate
CID 96892899
tert-butyl 3-amino-3-(hydroxymethyl)piperidine-1-carboxylate
CID 82662965
benzyl 3-amino-3-(aminomethyl)piperidine-1-carboxylate
CID 164535142
4-O-benzyl 1-O-tert-butyl 2-(hydroxymethyl)-2-methylpiperazine-1,4-dicarboxylate
CID 178167001
tert-butyl 3-amino-3-propylpiperidine-1-carboxylate
CID 83693042
benzyl 2-propan-2-yl-2,5-diazaspiro[3.4]octane-5-carboxylate
CID 126752953
1-O-benzyl 1-O'-tert-butyl (3aR,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-2H-indole-3,3'-piperidine]-1,1'-dicarboxylate
CID 71305291
2-O-benzyl 5-O-tert-butyl 8-oxa-2,5-diazaspiro[3.5]nonane-2,5-dicarboxylate
CID 121226000
tert-butyl (3R)-3-benzyl-3-hydroxypiperidine-1-carboxylate
CID 97114215
tert-butyl 1-benzyl-1,7-diazaspiro[4.4]nonane-7-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 157149578

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 8-O-tert-butyl 1,8-diazaspiro[3.5]nonane-1,8-dicarboxylate;tert-butyl 3-amino-3-(2-hydroxyethyl)piperidine-1-carboxylate?
The IUPAC name of 1-O-benzyl 8-O-tert-butyl 1,8-diazaspiro[3.5]nonane-1,8-dicarboxylate;tert-butyl 3-amino-3-(2-hydroxyethyl)piperidine-1-carboxylate (CID 158844308) is 1-O-benzyl 8-O-tert-butyl 1,8-diazaspiro[3.5]nonane-1,8-dicarboxylate;tert-butyl 3-amino-3-(2-hydroxyethyl)piperidine-1-carboxylate.
What is the SMILES notation for 1-O-benzyl 8-O-tert-butyl 1,8-diazaspiro[3.5]nonane-1,8-dicarboxylate;tert-butyl 3-amino-3-(2-hydroxyethyl)piperidine-1-carboxylate?
The canonical SMILES for 1-O-benzyl 8-O-tert-butyl 1,8-diazaspiro[3.5]nonane-1,8-dicarboxylate;tert-butyl 3-amino-3-(2-hydroxyethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(N)(CCO)C1.CC(C)(C)OC(=O)N1CCCC2(CCN2C(=O)OCc2ccccc2)C1.
What is the InChIKey of 1-O-benzyl 8-O-tert-butyl 1,8-diazaspiro[3.5]nonane-1,8-dicarboxylate;tert-butyl 3-amino-3-(2-hydroxyethyl)piperidine-1-carboxylate?
The InChIKey is IYQBBRARRCDHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4.C12H24N2O3/c1-19(2,3)26-17(23)21-12-7-10-20(15-21)11-13-22(20)18(24)25-14-16-8-5-4-6-9-16;1-11(2,3)17-10(16)14-7-4-5-12(13,9-14)6-8-15/h4-6,8-9H,7,10-15H2,1-3H3;15H,4-9,13H2,1-3H3.
What are the key properties of 1-O-benzyl 8-O-tert-butyl 1,8-diazaspiro[3.5]nonane-1,8-dicarboxylate;tert-butyl 3-amino-3-(2-hydroxyethyl)piperidine-1-carboxylate?
1-O-benzyl 8-O-tert-butyl 1,8-diazaspiro[3.5]nonane-1,8-dicarboxylate;tert-butyl 3-amino-3-(2-hydroxyethyl)piperidine-1-carboxylate has a molecular weight of 604.79 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 8-O-tert-butyl 1,8-diazaspiro[3.5]nonane-1,8-dicarboxylate;tert-butyl 3-amino-3-(2-hydroxyethyl)piperidine-1-carboxylate is sourced from PubChem (CID 158844308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).