9-O-benzyl 2-O-tert-butyl (5R)-2,6,9-triazaspiro[4.5]decane-2,9-dicarboxylate

C20H29N3O4 — CID 97111040

IUPAC9-O-benzyl 2-O-tert-butyl (5R)-2,6,9-triazaspiro[4.5]decane-2,9-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@]2(CN(C(=O)OCc3ccccc3)CCN2)C1
InChIInChI=1S/C20H29N3O4/c1-19(2,3)27-18(25)22-11-9-20(14-22)15-23(12-10-21-20)17(24)26-13-16-7-5-4-6-8-16/h4-8,21H,9-15H2,1-3H3/t20-/m1/s1
InChIKeyONPXNIKYGMESAQ-HXUWFJFHSA-N
MW375.47 g/mol
LogP2.61
Rot. Bonds2

About 9-O-benzyl 2-O-tert-butyl (5R)-2,6,9-triazaspiro[4.5]decane-2,9-dicarboxylate

9-O-benzyl 2-O-tert-butyl (5R)-2,6,9-triazaspiro[4.5]decane-2,9-dicarboxylate (PubChem CID 97111040) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is 9-O-benzyl 2-O-tert-butyl (5R)-2,6,9-triazaspiro[4.5]decane-2,9-dicarboxylate.

Molecular Properties

Compound Name9-O-benzyl 2-O-tert-butyl (5R)-2,6,9-triazaspiro[4.5]decane-2,9-dicarboxylate
PubChem CID97111040
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Name9-O-benzyl 2-O-tert-butyl (5R)-2,6,9-triazaspiro[4.5]decane-2,9-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@]2(CN(C(=O)OCc3ccccc3)CCN2)C1
InChIInChI=1S/C20H29N3O4/c1-19(2,3)27-18(25)22-11-9-20(14-22)15-23(12-10-21-20)17(24)26-13-16-7-5-4-6-8-16/h4-8,21H,9-15H2,1-3H3/t20-/m1/s1
InChIKeyONPXNIKYGMESAQ-HXUWFJFHSA-N
XLogP2.61
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 9-O-benzyl 2-O-tert-butyl (5R)-2,6,9-triazaspiro[4.5]decane-2,9-dicarboxylate with MolForge

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Related Compounds

3-O-benzyl 1-O-tert-butyl (3S)-3-methylpiperazine-1,3-dicarboxylate
CID 172635141
benzyl 3,3-dimethylpiperazine-1-carboxylate
CID 51358536
(4S,5R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylmethoxycarbonyl-2,7-diazaspiro[4.4]nonane-4-carboxylic acid
CID 97110966
benzyl (4R)-2-oxo-1,7-diazaspiro[3.4]octane-7-carboxylate
CID 97169065
benzyl 2-oxo-1,7-diazaspiro[3.4]octane-7-carboxylate
CID 71649492
6-O-benzyl 2-O-tert-butyl 8-oxo-2,6,9-triazaspiro[4.5]decane-2,6-dicarboxylate
CID 71305336
tert-butyl 4-[(4-hydroxy-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylate
CID 172592582
tert-butyl 9-(1-phenylmethoxycarbonylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 166095550
tert-butyl (5R)-7-[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 166116219
4-O-benzyl 1-O-tert-butyl 2-(hydroxymethyl)-2-methylpiperazine-1,4-dicarboxylate
CID 178167001
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
3-tert-butyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 135241816

Frequently Asked Questions

What is the IUPAC name of 9-O-benzyl 2-O-tert-butyl (5R)-2,6,9-triazaspiro[4.5]decane-2,9-dicarboxylate?
The IUPAC name of 9-O-benzyl 2-O-tert-butyl (5R)-2,6,9-triazaspiro[4.5]decane-2,9-dicarboxylate (CID 97111040) is 9-O-benzyl 2-O-tert-butyl (5R)-2,6,9-triazaspiro[4.5]decane-2,9-dicarboxylate.
What is the SMILES notation for 9-O-benzyl 2-O-tert-butyl (5R)-2,6,9-triazaspiro[4.5]decane-2,9-dicarboxylate?
The canonical SMILES for 9-O-benzyl 2-O-tert-butyl (5R)-2,6,9-triazaspiro[4.5]decane-2,9-dicarboxylate is CC(C)(C)OC(=O)N1CC[C@]2(CN(C(=O)OCc3ccccc3)CCN2)C1.
What is the InChIKey of 9-O-benzyl 2-O-tert-butyl (5R)-2,6,9-triazaspiro[4.5]decane-2,9-dicarboxylate?
The InChIKey is ONPXNIKYGMESAQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-19(2,3)27-18(25)22-11-9-20(14-22)15-23(12-10-21-20)17(24)26-13-16-7-5-4-6-8-16/h4-8,21H,9-15H2,1-3H3/t20-/m1/s1.
What are the key properties of 9-O-benzyl 2-O-tert-butyl (5R)-2,6,9-triazaspiro[4.5]decane-2,9-dicarboxylate?
9-O-benzyl 2-O-tert-butyl (5R)-2,6,9-triazaspiro[4.5]decane-2,9-dicarboxylate has a molecular weight of 375.47 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-O-benzyl 2-O-tert-butyl (5R)-2,6,9-triazaspiro[4.5]decane-2,9-dicarboxylate is sourced from PubChem (CID 97111040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).