tert-butyl 3,3-dichloro-6-methyl-2-oxo-7-azaspiro[3.5]nonane-7-carboxylate

C14H21Cl2NO3 — CID 168954589

IUPACtert-butyl 3,3-dichloro-6-methyl-2-oxo-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCC1CC2(CCN1C(=O)OC(C)(C)C)CC(=O)C2(Cl)Cl
InChIInChI=1S/C14H21Cl2NO3/c1-9-7-13(8-10(18)14(13,15)16)5-6-17(9)11(19)20-12(2,3)4/h9H,5-8H2,1-4H3
InChIKeyKCBPJURASHWZGR-UHFFFAOYSA-N
MW322.23 g/mol
LogP3.54
Rot. Bonds

About tert-butyl 3,3-dichloro-6-methyl-2-oxo-7-azaspiro[3.5]nonane-7-carboxylate

tert-butyl 3,3-dichloro-6-methyl-2-oxo-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 168954589) has the molecular formula C14H21Cl2NO3 and a molecular weight of 322.23 g/mol. Its IUPAC name is tert-butyl 3,3-dichloro-6-methyl-2-oxo-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,3-dichloro-6-methyl-2-oxo-7-azaspiro[3.5]nonane-7-carboxylate
PubChem CID168954589
Molecular FormulaC14H21Cl2NO3
Molecular Weight322.23 g/mol
Exact Mass321.09
IUPAC Nametert-butyl 3,3-dichloro-6-methyl-2-oxo-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCC1CC2(CCN1C(=O)OC(C)(C)C)CC(=O)C2(Cl)Cl
InChIInChI=1S/C14H21Cl2NO3/c1-9-7-13(8-10(18)14(13,15)16)5-6-17(9)11(19)20-12(2,3)4/h9H,5-8H2,1-4H3
InChIKeyKCBPJURASHWZGR-UHFFFAOYSA-N
XLogP3.54
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.23
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-dichloro-6-methyl-2-oxo-7-azaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of tert-butyl 3,3-dichloro-6-methyl-2-oxo-7-azaspiro[3.5]nonane-7-carboxylate (CID 168954589) is tert-butyl 3,3-dichloro-6-methyl-2-oxo-7-azaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 3,3-dichloro-6-methyl-2-oxo-7-azaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 3,3-dichloro-6-methyl-2-oxo-7-azaspiro[3.5]nonane-7-carboxylate is CC1CC2(CCN1C(=O)OC(C)(C)C)CC(=O)C2(Cl)Cl.
What is the InChIKey of tert-butyl 3,3-dichloro-6-methyl-2-oxo-7-azaspiro[3.5]nonane-7-carboxylate?
The InChIKey is KCBPJURASHWZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Cl2NO3/c1-9-7-13(8-10(18)14(13,15)16)5-6-17(9)11(19)20-12(2,3)4/h9H,5-8H2,1-4H3.
What are the key properties of tert-butyl 3,3-dichloro-6-methyl-2-oxo-7-azaspiro[3.5]nonane-7-carboxylate?
tert-butyl 3,3-dichloro-6-methyl-2-oxo-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 322.23 g/mol, XLogP of 3.54, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-dichloro-6-methyl-2-oxo-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 168954589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).