tert-butyl 1-benzyl-1,7-diazaspiro[4.4]nonane-7-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate

C29H46N2O7 — CID 157149578

IUPACtert-butyl 1-benzyl-1,7-diazaspiro[4.4]nonane-7-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
SMILESCC(C)(C)OC(=O)N1CCC2(CCCN2Cc2ccccc2)C1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C
InChIInChI=1S/C19H28N2O2.C10H18O5/c1-18(2,3)23-17(22)20-13-11-19(15-20)10-7-12-21(19)14-16-8-5-4-6-9-16;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6/h4-6,8-9H,7,10-15H2,1-3H3;1-6H3
InChIKeyALCGWYLBNATIQL-UHFFFAOYSA-N
MW534.69 g/mol
LogP6.54
Rot. Bonds2

About tert-butyl 1-benzyl-1,7-diazaspiro[4.4]nonane-7-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate

tert-butyl 1-benzyl-1,7-diazaspiro[4.4]nonane-7-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate (PubChem CID 157149578) has the molecular formula C29H46N2O7 and a molecular weight of 534.69 g/mol. Its IUPAC name is tert-butyl 1-benzyl-1,7-diazaspiro[4.4]nonane-7-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate.

Molecular Properties

Compound Nametert-butyl 1-benzyl-1,7-diazaspiro[4.4]nonane-7-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
PubChem CID157149578
Molecular FormulaC29H46N2O7
Molecular Weight534.69 g/mol
Exact Mass534.33
IUPAC Nametert-butyl 1-benzyl-1,7-diazaspiro[4.4]nonane-7-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
SMILESCC(C)(C)OC(=O)N1CCC2(CCCN2Cc2ccccc2)C1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C
InChIInChI=1S/C19H28N2O2.C10H18O5/c1-18(2,3)23-17(22)20-13-11-19(15-20)10-7-12-21(19)14-16-8-5-4-6-9-16;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6/h4-6,8-9H,7,10-15H2,1-3H3;1-6H3
InChIKeyALCGWYLBNATIQL-UHFFFAOYSA-N
XLogP6.54
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.69
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 1-benzyl-1,7-diazaspiro[4.4]nonane-7-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-benzyl-4,7-diazaspiro[2.5]octane-7-carboxylate
CID 66888528
tert-butyl 1-benzyl-1,6-diazaspiro[3.3]heptane-6-carboxylate;hydrochloride
CID 138109545
tert-butyl 2-benzyl-2,8-diazaspiro[3.6]decane-8-carboxylate
CID 139877676
tert-butyl 9-benzyl-2,9-diazaspiro[4.6]undecane-2-carboxylate
CID 59818863
tert-butyl 5-benzyl-2,5,8-triazaspiro[3.5]nonane-2-carboxylate
CID 122235278
tert-butyl 8-benzyl-1-methyl-1,3,8-triazaspiro[4.5]decane-3-carboxylate
CID 10641269
tert-butyl (5R)-2-benzyl-2,7-diazaspiro[4.5]decane-7-carboxylate
CID 86326943
[(5S)-1-benzyl-1,7-diazaspiro[4.4]nonan-7-yl]-pyridin-4-ylmethanone
CID 95043573
tert-butyl (3R)-3-benzyl-3-hydroxypiperidine-1-carboxylate
CID 97114215
2-methyl-1-[1-[(4-phenylphenyl)methyl]-1,7-diazaspiro[4.4]nonan-7-yl]propan-1-one
CID 131650091
1-[(3R,4R)-4-acetyl-1-benzylpyrrolidin-3-yl]ethanone;tert-butyl (3R,4R)-3,4-diacetylpyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 123317563
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-benzyl-1,7-diazaspiro[4.4]nonane-7-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate?
The IUPAC name of tert-butyl 1-benzyl-1,7-diazaspiro[4.4]nonane-7-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate (CID 157149578) is tert-butyl 1-benzyl-1,7-diazaspiro[4.4]nonane-7-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate.
What is the SMILES notation for tert-butyl 1-benzyl-1,7-diazaspiro[4.4]nonane-7-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate?
The canonical SMILES for tert-butyl 1-benzyl-1,7-diazaspiro[4.4]nonane-7-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate is CC(C)(C)OC(=O)N1CCC2(CCCN2Cc2ccccc2)C1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 1-benzyl-1,7-diazaspiro[4.4]nonane-7-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate?
The InChIKey is ALCGWYLBNATIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2.C10H18O5/c1-18(2,3)23-17(22)20-13-11-19(15-20)10-7-12-21(19)14-16-8-5-4-6-9-16;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6/h4-6,8-9H,7,10-15H2,1-3H3;1-6H3.
What are the key properties of tert-butyl 1-benzyl-1,7-diazaspiro[4.4]nonane-7-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate?
tert-butyl 1-benzyl-1,7-diazaspiro[4.4]nonane-7-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate has a molecular weight of 534.69 g/mol, XLogP of 6.54, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-benzyl-1,7-diazaspiro[4.4]nonane-7-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate is sourced from PubChem (CID 157149578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).