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

C22H23NO4 — CID 174226395

IUPAC[(1S)-6-(3-ethoxyphenyl)-1-formylspiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid
SMILESCCOc1cccc(-c2ccc3c(c2)CCC2(CC2)[C@]3(C=O)NC(=O)O)c1
InChIInChI=1S/C22H23NO4/c1-2-27-18-5-3-4-15(13-18)16-6-7-19-17(12-16)8-9-21(10-11-21)22(19,14-24)23-20(25)26/h3-7,12-14,23H,2,8-11H2,1H3,(H,25,26)/t22-/m1/s1
InChIKeyIEPGLNCDKRBGGU-JOCHJYFZSA-N
MW365.43 g/mol
LogP4.14
Rot. Bonds5

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

[(1S)-6-(3-ethoxyphenyl)-1-formylspiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid (PubChem CID 174226395) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is [(1S)-6-(3-ethoxyphenyl)-1-formylspiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid.

Molecular Properties

Compound Name[(1S)-6-(3-ethoxyphenyl)-1-formylspiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid
PubChem CID174226395
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name[(1S)-6-(3-ethoxyphenyl)-1-formylspiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid
SMILESCCOc1cccc(-c2ccc3c(c2)CCC2(CC2)[C@]3(C=O)NC(=O)O)c1
InChIInChI=1S/C22H23NO4/c1-2-27-18-5-3-4-15(13-18)16-6-7-19-17(12-16)8-9-21(10-11-21)22(19,14-24)23-20(25)26/h3-7,12-14,23H,2,8-11H2,1H3,(H,25,26)/t22-/m1/s1
InChIKeyIEPGLNCDKRBGGU-JOCHJYFZSA-N
XLogP4.14
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1-formyl-6-(3-propan-2-ylphenyl)spiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid
CID 174226573
[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)-6-(3-ethylphenyl)-1-formyl-4H-naphthalen-1-yl]carbamic acid
CID 174226518
6-(3-ethoxyphenyl)-3,4-dihydro-2H-naphthalen-1-one
CID 169410330
2-[5-(3-ethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 142424412
1-[3-(3-ethoxyphenyl)phenyl]cyclopropane-1-carbonitrile
CID 169409151
4-(3-ethoxyphenyl)-3-methylbenzaldehyde
CID 81448039
3-(3-ethoxyphenyl)-2-methylbenzoic acid
CID 53226301
4-(3-ethoxyphenyl)-2-nitrobenzoic acid
CID 53226326
2-[3-[1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-2-(3-ethoxyphenyl)-2,3-dihydrobenzimidazol-5-yl]phenoxy]acetic acid
CID 142921859
1-[(3-ethoxybenzoyl)amino]cycloheptane-1-carboxylic acid
CID 120539178

Frequently Asked Questions

What is the IUPAC name of [(1S)-6-(3-ethoxyphenyl)-1-formylspiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid?
The IUPAC name of [(1S)-6-(3-ethoxyphenyl)-1-formylspiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid (CID 174226395) is [(1S)-6-(3-ethoxyphenyl)-1-formylspiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid.
What is the SMILES notation for [(1S)-6-(3-ethoxyphenyl)-1-formylspiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid?
The canonical SMILES for [(1S)-6-(3-ethoxyphenyl)-1-formylspiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid is CCOc1cccc(-c2ccc3c(c2)CCC2(CC2)[C@]3(C=O)NC(=O)O)c1.
What is the InChIKey of [(1S)-6-(3-ethoxyphenyl)-1-formylspiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid?
The InChIKey is IEPGLNCDKRBGGU-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H23NO4/c1-2-27-18-5-3-4-15(13-18)16-6-7-19-17(12-16)8-9-21(10-11-21)22(19,14-24)23-20(25)26/h3-7,12-14,23H,2,8-11H2,1H3,(H,25,26)/t22-/m1/s1.
What are the key properties of [(1S)-6-(3-ethoxyphenyl)-1-formylspiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid?
[(1S)-6-(3-ethoxyphenyl)-1-formylspiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid has a molecular weight of 365.43 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-6-(3-ethoxyphenyl)-1-formylspiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid is sourced from PubChem (CID 174226395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).