tert-butyl 2-carbonochloridoyl-6-azaspiro[2.5]octane-6-carboxylate;1-chloro-N,N,2-trimethylprop-1-en-1-amine;6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid

C32H53Cl2N3O7 — CID 165013762

IUPACtert-butyl 2-carbonochloridoyl-6-azaspiro[2.5]octane-6-carboxylate;1-chloro-N,N,2-trimethylprop-1-en-1-amine;6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC2C(=O)Cl.CC(C)(C)OC(=O)N1CCC2(CC1)CC2C(=O)O.CC(C)=C(Cl)N(C)C
InChIInChI=1S/C13H20ClNO3.C13H21NO4.C6H12ClN/c1-12(2,3)18-11(17)15-6-4-13(5-7-15)8-9(13)10(14)16;1-12(2,3)18-11(17)14-6-4-13(5-7-14)8-9(13)10(15)16;1-5(2)6(7)8(3)4/h9H,4-8H2,1-3H3;9H,4-8H2,1-3H3,(H,15,16);1-4H3
InChIKeyKCCNXVZQFPEBJA-UHFFFAOYSA-N
MW662.70 g/mol
LogP6.94
Rot. Bonds3

About tert-butyl 2-carbonochloridoyl-6-azaspiro[2.5]octane-6-carboxylate;1-chloro-N,N,2-trimethylprop-1-en-1-amine;6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid

tert-butyl 2-carbonochloridoyl-6-azaspiro[2.5]octane-6-carboxylate;1-chloro-N,N,2-trimethylprop-1-en-1-amine;6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 165013762) has the molecular formula C32H53Cl2N3O7 and a molecular weight of 662.70 g/mol. Its IUPAC name is tert-butyl 2-carbonochloridoyl-6-azaspiro[2.5]octane-6-carboxylate;1-chloro-N,N,2-trimethylprop-1-en-1-amine;6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 2-carbonochloridoyl-6-azaspiro[2.5]octane-6-carboxylate;1-chloro-N,N,2-trimethylprop-1-en-1-amine;6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
PubChem CID165013762
Molecular FormulaC32H53Cl2N3O7
Molecular Weight662.70 g/mol
Exact Mass661.33
IUPAC Nametert-butyl 2-carbonochloridoyl-6-azaspiro[2.5]octane-6-carboxylate;1-chloro-N,N,2-trimethylprop-1-en-1-amine;6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC2C(=O)Cl.CC(C)(C)OC(=O)N1CCC2(CC1)CC2C(=O)O.CC(C)=C(Cl)N(C)C
InChIInChI=1S/C13H20ClNO3.C13H21NO4.C6H12ClN/c1-12(2,3)18-11(17)15-6-4-13(5-7-15)8-9(13)10(14)16;1-12(2,3)18-11(17)14-6-4-13(5-7-14)8-9(13)10(15)16;1-5(2)6(7)8(3)4/h9H,4-8H2,1-3H3;9H,4-8H2,1-3H3,(H,15,16);1-4H3
InChIKeyKCCNXVZQFPEBJA-UHFFFAOYSA-N
XLogP6.94
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.70
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze tert-butyl 2-carbonochloridoyl-6-azaspiro[2.5]octane-6-carboxylate;1-chloro-N,N,2-trimethylprop-1-en-1-amine;6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid with MolForge

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Related Compounds

tert-butyl 2-[methoxy(methyl)carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate
CID 121207545
(4R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-8-azaspiro[4.5]decane-4-carboxylic acid
CID 155905422
6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-3-carboxylic acid
CID 129317695
tert-butyl 2-(bromomethyl)-6-azaspiro[2.5]octane-6-carboxylate
CID 121207544
tert-butyl 2-(aminomethyl)-6-azaspiro[2.5]octane-6-carboxylate;hydrochloride
CID 86280112
(3R)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 97290035
tert-butyl 1,2-dimethyl-6-azaspiro[2.5]octane-6-carboxylate
CID 58482290
tert-butyl (4S)-4-amino-2,2-difluoro-8-azaspiro[4.5]decane-8-carboxylate
CID 155904836
tert-butyl 2-butyl-6-azaspiro[2.5]octane-6-carboxylate
CID 150980287
tert-butyl 4-carbonochloridoyl-4-fluoropiperidine-1-carboxylate
CID 59658463
tert-butyl 3-carbonochloridoyl-3,9-diazaspiro[5.5]undecane-9-carboxylate
CID 142473443
tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate
CID 122487124

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-carbonochloridoyl-6-azaspiro[2.5]octane-6-carboxylate;1-chloro-N,N,2-trimethylprop-1-en-1-amine;6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of tert-butyl 2-carbonochloridoyl-6-azaspiro[2.5]octane-6-carboxylate;1-chloro-N,N,2-trimethylprop-1-en-1-amine;6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid (CID 165013762) is tert-butyl 2-carbonochloridoyl-6-azaspiro[2.5]octane-6-carboxylate;1-chloro-N,N,2-trimethylprop-1-en-1-amine;6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for tert-butyl 2-carbonochloridoyl-6-azaspiro[2.5]octane-6-carboxylate;1-chloro-N,N,2-trimethylprop-1-en-1-amine;6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for tert-butyl 2-carbonochloridoyl-6-azaspiro[2.5]octane-6-carboxylate;1-chloro-N,N,2-trimethylprop-1-en-1-amine;6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid is CC(C)(C)OC(=O)N1CCC2(CC1)CC2C(=O)Cl.CC(C)(C)OC(=O)N1CCC2(CC1)CC2C(=O)O.CC(C)=C(Cl)N(C)C.
What is the InChIKey of tert-butyl 2-carbonochloridoyl-6-azaspiro[2.5]octane-6-carboxylate;1-chloro-N,N,2-trimethylprop-1-en-1-amine;6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is KCCNXVZQFPEBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO3.C13H21NO4.C6H12ClN/c1-12(2,3)18-11(17)15-6-4-13(5-7-15)8-9(13)10(14)16;1-12(2,3)18-11(17)14-6-4-13(5-7-14)8-9(13)10(15)16;1-5(2)6(7)8(3)4/h9H,4-8H2,1-3H3;9H,4-8H2,1-3H3,(H,15,16);1-4H3.
What are the key properties of tert-butyl 2-carbonochloridoyl-6-azaspiro[2.5]octane-6-carboxylate;1-chloro-N,N,2-trimethylprop-1-en-1-amine;6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
tert-butyl 2-carbonochloridoyl-6-azaspiro[2.5]octane-6-carboxylate;1-chloro-N,N,2-trimethylprop-1-en-1-amine;6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 662.70 g/mol, XLogP of 6.94, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-carbonochloridoyl-6-azaspiro[2.5]octane-6-carboxylate;1-chloro-N,N,2-trimethylprop-1-en-1-amine;6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 165013762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).