[(1S)-6-(2,5-dimethoxyphenyl)-1-formylspiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid

C22H23NO5 — CID 174226519

IUPAC[(1S)-6-(2,5-dimethoxyphenyl)-1-formylspiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid
SMILESCOc1ccc(OC)c(-c2ccc3c(c2)CCC2(CC2)[C@]3(C=O)NC(=O)O)c1
InChIInChI=1S/C22H23NO5/c1-27-16-4-6-19(28-2)17(12-16)14-3-5-18-15(11-14)7-8-21(9-10-21)22(18,13-24)23-20(25)26/h3-6,11-13,23H,7-10H2,1-2H3,(H,25,26)/t22-/m1/s1
InChIKeyZQTMGENDBJMCPQ-JOCHJYFZSA-N
MW381.43 g/mol
LogP3.76
Rot. Bonds5

About [(1S)-6-(2,5-dimethoxyphenyl)-1-formylspiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid

[(1S)-6-(2,5-dimethoxyphenyl)-1-formylspiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid (PubChem CID 174226519) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is [(1S)-6-(2,5-dimethoxyphenyl)-1-formylspiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid.

Molecular Properties

Compound Name[(1S)-6-(2,5-dimethoxyphenyl)-1-formylspiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid
PubChem CID174226519
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name[(1S)-6-(2,5-dimethoxyphenyl)-1-formylspiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid
SMILESCOc1ccc(OC)c(-c2ccc3c(c2)CCC2(CC2)[C@]3(C=O)NC(=O)O)c1
InChIInChI=1S/C22H23NO5/c1-27-16-4-6-19(28-2)17(12-16)14-3-5-18-15(11-14)7-8-21(9-10-21)22(18,13-24)23-20(25)26/h3-6,11-13,23H,7-10H2,1-2H3,(H,25,26)/t22-/m1/s1
InChIKeyZQTMGENDBJMCPQ-JOCHJYFZSA-N
XLogP3.76
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[6-(4-chloro-3-methoxyphenyl)-1-formylspiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid
CID 174226646
[(1S)-1-formyl-6-[2-(2-methoxyethoxy)phenyl]spiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid
CID 174226393
[(1S)-1-formyl-6-[4-(trifluoromethoxy)phenyl]spiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid
CID 174226399
[(1S)-1-formyl-6-(3-propan-2-ylphenyl)spiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid
CID 174226573
[(1S)-1-formyl-6-[4-(2-methylpropyl)phenyl]spiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid
CID 174226631
1-[4-(2,5-dimethoxyphenyl)phenyl]cyclopropane-1-carboxylic acid
CID 82039519
4-(2,5-dimethoxyphenyl)-2-methylphenol
CID 53219026
2-[4-(2,5-dimethoxyphenyl)phenyl]-1,4-dimethoxybenzene
CID 172792841
4-(2,5-dimethoxyphenyl)-2-fluorophenol
CID 53219549
5-(2,5-dimethoxyphenyl)pyridine-2-carboxylic acid
CID 53211472
6-(2,5-dimethoxyphenyl)-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 71476627
methyl 1-amino-5-methoxy-2,3-dihydroindene-1-carboxylate
CID 83910529

Frequently Asked Questions

What is the IUPAC name of [(1S)-6-(2,5-dimethoxyphenyl)-1-formylspiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid?
The IUPAC name of [(1S)-6-(2,5-dimethoxyphenyl)-1-formylspiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid (CID 174226519) is [(1S)-6-(2,5-dimethoxyphenyl)-1-formylspiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid.
What is the SMILES notation for [(1S)-6-(2,5-dimethoxyphenyl)-1-formylspiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid?
The canonical SMILES for [(1S)-6-(2,5-dimethoxyphenyl)-1-formylspiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid is COc1ccc(OC)c(-c2ccc3c(c2)CCC2(CC2)[C@]3(C=O)NC(=O)O)c1.
What is the InChIKey of [(1S)-6-(2,5-dimethoxyphenyl)-1-formylspiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid?
The InChIKey is ZQTMGENDBJMCPQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H23NO5/c1-27-16-4-6-19(28-2)17(12-16)14-3-5-18-15(11-14)7-8-21(9-10-21)22(18,13-24)23-20(25)26/h3-6,11-13,23H,7-10H2,1-2H3,(H,25,26)/t22-/m1/s1.
What are the key properties of [(1S)-6-(2,5-dimethoxyphenyl)-1-formylspiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid?
[(1S)-6-(2,5-dimethoxyphenyl)-1-formylspiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid has a molecular weight of 381.43 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-6-(2,5-dimethoxyphenyl)-1-formylspiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid is sourced from PubChem (CID 174226519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).