1'-(3-methylbutanoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one

C17H21NO3 — CID 90585824

IUPAC1'-(3-methylbutanoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one
SMILESCC(C)CC(=O)N1CCC2(CC(=O)c3ccccc3O2)C1
InChIInChI=1S/C17H21NO3/c1-12(2)9-16(20)18-8-7-17(11-18)10-14(19)13-5-3-4-6-15(13)21-17/h3-6,12H,7-11H2,1-2H3
InChIKeyCZRABXVQJCRNMS-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.67
Rot. Bonds2

About 1'-(3-methylbutanoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one

1'-(3-methylbutanoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one (PubChem CID 90585824) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1'-(3-methylbutanoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one.

Molecular Properties

Compound Name1'-(3-methylbutanoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one
PubChem CID90585824
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name1'-(3-methylbutanoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one
SMILESCC(C)CC(=O)N1CCC2(CC(=O)c3ccccc3O2)C1
InChIInChI=1S/C17H21NO3/c1-12(2)9-16(20)18-8-7-17(11-18)10-14(19)13-5-3-4-6-15(13)21-17/h3-6,12H,7-11H2,1-2H3
InChIKeyCZRABXVQJCRNMS-UHFFFAOYSA-N
XLogP2.67
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1'-(2-cyclopentylacetyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 90585833
1'-(2-methylpropanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 7260499
1'-[2-(4-methoxyphenoxy)acetyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 90585903
1'-propan-2-ylspiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 114671516
(2S)-1'-(1-propan-2-ylpiperidine-4-carbonyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 97274102
1'-[3-(3,4-dimethylphenyl)propanoyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 90586185
6-methoxy-1'-(3-methylbutanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758735
1'-[3-(3-methylthiophen-2-yl)propanoyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 90586178
1'-[3-[4-(trifluoromethyl)phenyl]propanoyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 90586180
1'-[2-(2-oxopyrimidin-1-yl)acetyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 74244151
(2R)-1'-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 99953645
(2S)-1'-[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 97118337

Frequently Asked Questions

What is the IUPAC name of 1'-(3-methylbutanoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one?
The IUPAC name of 1'-(3-methylbutanoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one (CID 90585824) is 1'-(3-methylbutanoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one.
What is the SMILES notation for 1'-(3-methylbutanoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one?
The canonical SMILES for 1'-(3-methylbutanoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one is CC(C)CC(=O)N1CCC2(CC(=O)c3ccccc3O2)C1.
What is the InChIKey of 1'-(3-methylbutanoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one?
The InChIKey is CZRABXVQJCRNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-12(2)9-16(20)18-8-7-17(11-18)10-14(19)13-5-3-4-6-15(13)21-17/h3-6,12H,7-11H2,1-2H3.
What are the key properties of 1'-(3-methylbutanoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one?
1'-(3-methylbutanoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one has a molecular weight of 287.36 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(3-methylbutanoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one is sourced from PubChem (CID 90585824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).