1'-[(4-methylphenyl)methyl]-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-1-carboxylic acid

C22H23NO3 — CID 159318496

IUPAC1'-[(4-methylphenyl)methyl]-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-1-carboxylic acid
SMILESCc1ccc(CN2CCC3(CCc4cccc(C(=O)O)c4C3)C2=O)cc1
InChIInChI=1S/C22H23NO3/c1-15-5-7-16(8-6-15)14-23-12-11-22(21(23)26)10-9-17-3-2-4-18(20(24)25)19(17)13-22/h2-8H,9-14H2,1H3,(H,24,25)
InChIKeyZRCGCOSLRRYCJL-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.60
Rot. Bonds3

About 1'-[(4-methylphenyl)methyl]-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-1-carboxylic acid

1'-[(4-methylphenyl)methyl]-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-1-carboxylic acid (PubChem CID 159318496) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is 1'-[(4-methylphenyl)methyl]-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-1-carboxylic acid.

Molecular Properties

Compound Name1'-[(4-methylphenyl)methyl]-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-1-carboxylic acid
PubChem CID159318496
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name1'-[(4-methylphenyl)methyl]-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-1-carboxylic acid
SMILESCc1ccc(CN2CCC3(CCc4cccc(C(=O)O)c4C3)C2=O)cc1
InChIInChI=1S/C22H23NO3/c1-15-5-7-16(8-6-15)14-23-12-11-22(21(23)26)10-9-17-3-2-4-18(20(24)25)19(17)13-22/h2-8H,9-14H2,1H3,(H,24,25)
InChIKeyZRCGCOSLRRYCJL-UHFFFAOYSA-N
XLogP3.60
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2'-oxo-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-1-carboxylic acid
CID 134459884
methyl 1'-[[4-chloro-3-propyl-5-(trifluoromethyl)phenyl]methyl]-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-1-carboxylate
CID 134459892
(7R)-1'-benzyl-N-hydroxy-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxamide
CID 122619527
2-[(4-methylphenyl)methyl]-1'-(4-phenoxybenzoyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one
CID 131685744
1'-(2,4-dimethylbenzoyl)-2-[(4-methylphenyl)methyl]spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one
CID 131685438
methyl 1'-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2'-oxospiro[1,3-dihydroindene-2,3'-pyrrolidine]-4-carboxylate
CID 134459869
(7S)-1'-[(4-chlorophenyl)methyl]-N-hydroxy-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxamide
CID 122619551
1'-[(4-chlorophenyl)methyl]-N-hydroxy-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxamide
CID 122619692
(3S)-1'-[(3-chlorophenyl)methyl]-6-(2-hydroxyacetyl)spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one;sulfane
CID 158547597
(7R)-1'-[(4-fluorophenyl)methyl]-N-hydroxy-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxamide
CID 122619586
1'-[2-(2-methoxyethoxy)acetyl]-2-[(4-methylphenyl)methyl]spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one
CID 155875277
1'-[(3,4-dichlorophenyl)methyl]-6-(2-hydroxyacetyl)spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one
CID 158554474

Frequently Asked Questions

What is the IUPAC name of 1'-[(4-methylphenyl)methyl]-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-1-carboxylic acid?
The IUPAC name of 1'-[(4-methylphenyl)methyl]-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-1-carboxylic acid (CID 159318496) is 1'-[(4-methylphenyl)methyl]-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-1-carboxylic acid.
What is the SMILES notation for 1'-[(4-methylphenyl)methyl]-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-1-carboxylic acid?
The canonical SMILES for 1'-[(4-methylphenyl)methyl]-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-1-carboxylic acid is Cc1ccc(CN2CCC3(CCc4cccc(C(=O)O)c4C3)C2=O)cc1.
What is the InChIKey of 1'-[(4-methylphenyl)methyl]-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-1-carboxylic acid?
The InChIKey is ZRCGCOSLRRYCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3/c1-15-5-7-16(8-6-15)14-23-12-11-22(21(23)26)10-9-17-3-2-4-18(20(24)25)19(17)13-22/h2-8H,9-14H2,1H3,(H,24,25).
What are the key properties of 1'-[(4-methylphenyl)methyl]-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-1-carboxylic acid?
1'-[(4-methylphenyl)methyl]-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-1-carboxylic acid has a molecular weight of 349.43 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(4-methylphenyl)methyl]-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-1-carboxylic acid is sourced from PubChem (CID 159318496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).