3-[(4-chlorophenyl)methyl]-4-(methylamino)-1-oxaspiro[4.5]dec-3-en-2-one

C17H20ClNO2 — CID 138977286

IUPAC3-[(4-chlorophenyl)methyl]-4-(methylamino)-1-oxaspiro[4.5]dec-3-en-2-one
SMILESCNC1=C(Cc2ccc(Cl)cc2)C(=O)OC12CCCCC2
InChIInChI=1S/C17H20ClNO2/c1-19-15-14(11-12-5-7-13(18)8-6-12)16(20)21-17(15)9-3-2-4-10-17/h5-8,19H,2-4,9-11H2,1H3
InChIKeyNFFJVTIPZYICTK-UHFFFAOYSA-N
MW305.80 g/mol
LogP3.62
Rot. Bonds3

About 3-[(4-chlorophenyl)methyl]-4-(methylamino)-1-oxaspiro[4.5]dec-3-en-2-one

3-[(4-chlorophenyl)methyl]-4-(methylamino)-1-oxaspiro[4.5]dec-3-en-2-one (PubChem CID 138977286) has the molecular formula C17H20ClNO2 and a molecular weight of 305.80 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-4-(methylamino)-1-oxaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-4-(methylamino)-1-oxaspiro[4.5]dec-3-en-2-one
PubChem CID138977286
Molecular FormulaC17H20ClNO2
Molecular Weight305.80 g/mol
Exact Mass305.12
IUPAC Name3-[(4-chlorophenyl)methyl]-4-(methylamino)-1-oxaspiro[4.5]dec-3-en-2-one
SMILESCNC1=C(Cc2ccc(Cl)cc2)C(=O)OC12CCCCC2
InChIInChI=1S/C17H20ClNO2/c1-19-15-14(11-12-5-7-13(18)8-6-12)16(20)21-17(15)9-3-2-4-10-17/h5-8,19H,2-4,9-11H2,1H3
InChIKeyNFFJVTIPZYICTK-UHFFFAOYSA-N
XLogP3.62
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.80
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(butylamino)-4-(3-chlorophenyl)-2H-furan-5-one
CID 53323011
4-[2-(4-Chloro-phenyl)-ethylamino]-1-oxa-spiro[4.5]dec-3-en-2-one
CID 586800
3-[(4-Chlorophenyl)methyl]-4-(2,2-difluoroethylamino)-1-oxaspiro[4.5]dec-3-en-2-one
CID 138977281
4-(Methylamino)-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxaspiro[4.5]dec-3-en-2-one
CID 138977291
Methyl 2-(4-chlorophenyl)-2-piperidin-2-ylideneacetate
CID 70186714
ethyl 3-(4-chlorophenyl)-2-[[(E)-1-methoxy-4-oxobut-2-en-2-yl]amino]propanoate
CID 142016044
Ethyl 3-(4-chlorophenyl)-2-(2,5-dihydrofuran-3-ylamino)propanoate
CID 163987932
methyl (2Z)-2-(4-chlorophenyl)-2-piperidin-2-ylideneacetate
CID 9816772
Ethyl 2-[2-(4-chlorophenyl)ethylamino]cyclohexene-1-carboxylate
CID 71499746
Methyl 2-[2-(4-chlorophenyl)ethylamino]cycloheptene-1-carboxylate
CID 71499749
ethyl (1Z)-2-[2-(4-chlorophenyl)ethylamino]cyclooctene-1-carboxylate
CID 71499930

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-4-(methylamino)-1-oxaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-4-(methylamino)-1-oxaspiro[4.5]dec-3-en-2-one (CID 138977286) is 3-[(4-chlorophenyl)methyl]-4-(methylamino)-1-oxaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-4-(methylamino)-1-oxaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-4-(methylamino)-1-oxaspiro[4.5]dec-3-en-2-one is CNC1=C(Cc2ccc(Cl)cc2)C(=O)OC12CCCCC2.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-4-(methylamino)-1-oxaspiro[4.5]dec-3-en-2-one?
The InChIKey is NFFJVTIPZYICTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO2/c1-19-15-14(11-12-5-7-13(18)8-6-12)16(20)21-17(15)9-3-2-4-10-17/h5-8,19H,2-4,9-11H2,1H3.
What are the key properties of 3-[(4-chlorophenyl)methyl]-4-(methylamino)-1-oxaspiro[4.5]dec-3-en-2-one?
3-[(4-chlorophenyl)methyl]-4-(methylamino)-1-oxaspiro[4.5]dec-3-en-2-one has a molecular weight of 305.80 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-4-(methylamino)-1-oxaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 138977286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).