(6S)-2-tert-butyl-4,4,6-trichloro-10-methyl-2-azaspiro[4.5]deca-7,9-dien-3-one

C14H18Cl3NO — CID 102600661

IUPAC(6S)-2-tert-butyl-4,4,6-trichloro-10-methyl-2-azaspiro[4.5]deca-7,9-dien-3-one
SMILESCC1=CC=C[C@H](Cl)C12CN(C(C)(C)C)C(=O)C2(Cl)Cl
InChIInChI=1S/C14H18Cl3NO/c1-9-6-5-7-10(15)13(9)8-18(12(2,3)4)11(19)14(13,16)17/h5-7,10H,8H2,1-4H3/t10-,13?/m0/s1
InChIKeyDNZQLWOEKNMNPW-NKUHCKNESA-N
MW322.66 g/mol
LogP3.91
Rot. Bonds

About (6S)-2-tert-butyl-4,4,6-trichloro-10-methyl-2-azaspiro[4.5]deca-7,9-dien-3-one

(6S)-2-tert-butyl-4,4,6-trichloro-10-methyl-2-azaspiro[4.5]deca-7,9-dien-3-one (PubChem CID 102600661) has the molecular formula C14H18Cl3NO and a molecular weight of 322.66 g/mol. Its IUPAC name is (6S)-2-tert-butyl-4,4,6-trichloro-10-methyl-2-azaspiro[4.5]deca-7,9-dien-3-one.

Molecular Properties

Compound Name(6S)-2-tert-butyl-4,4,6-trichloro-10-methyl-2-azaspiro[4.5]deca-7,9-dien-3-one
PubChem CID102600661
Molecular FormulaC14H18Cl3NO
Molecular Weight322.66 g/mol
Exact Mass321.05
IUPAC Name(6S)-2-tert-butyl-4,4,6-trichloro-10-methyl-2-azaspiro[4.5]deca-7,9-dien-3-one
SMILESCC1=CC=C[C@H](Cl)C12CN(C(C)(C)C)C(=O)C2(Cl)Cl
InChIInChI=1S/C14H18Cl3NO/c1-9-6-5-7-10(15)13(9)8-18(12(2,3)4)11(19)14(13,16)17/h5-7,10H,8H2,1-4H3/t10-,13?/m0/s1
InChIKeyDNZQLWOEKNMNPW-NKUHCKNESA-N
XLogP3.91
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.66
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (6S)-2-tert-butyl-4,4,6-trichloro-10-methyl-2-azaspiro[4.5]deca-7,9-dien-3-one?
The IUPAC name of (6S)-2-tert-butyl-4,4,6-trichloro-10-methyl-2-azaspiro[4.5]deca-7,9-dien-3-one (CID 102600661) is (6S)-2-tert-butyl-4,4,6-trichloro-10-methyl-2-azaspiro[4.5]deca-7,9-dien-3-one.
What is the SMILES notation for (6S)-2-tert-butyl-4,4,6-trichloro-10-methyl-2-azaspiro[4.5]deca-7,9-dien-3-one?
The canonical SMILES for (6S)-2-tert-butyl-4,4,6-trichloro-10-methyl-2-azaspiro[4.5]deca-7,9-dien-3-one is CC1=CC=C[C@H](Cl)C12CN(C(C)(C)C)C(=O)C2(Cl)Cl.
What is the InChIKey of (6S)-2-tert-butyl-4,4,6-trichloro-10-methyl-2-azaspiro[4.5]deca-7,9-dien-3-one?
The InChIKey is DNZQLWOEKNMNPW-NKUHCKNESA-N. The full InChI is InChI=1S/C14H18Cl3NO/c1-9-6-5-7-10(15)13(9)8-18(12(2,3)4)11(19)14(13,16)17/h5-7,10H,8H2,1-4H3/t10-,13?/m0/s1.
What are the key properties of (6S)-2-tert-butyl-4,4,6-trichloro-10-methyl-2-azaspiro[4.5]deca-7,9-dien-3-one?
(6S)-2-tert-butyl-4,4,6-trichloro-10-methyl-2-azaspiro[4.5]deca-7,9-dien-3-one has a molecular weight of 322.66 g/mol, XLogP of 3.91, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-tert-butyl-4,4,6-trichloro-10-methyl-2-azaspiro[4.5]deca-7,9-dien-3-one is sourced from PubChem (CID 102600661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).