2-[3-[(3-ethoxyspiro[3.5]nonan-1-yl)carbamoyl]phenoxy]acetic acid

C20H27NO5 — CID 119186774

IUPAC2-[3-[(3-ethoxyspiro[3.5]nonan-1-yl)carbamoyl]phenoxy]acetic acid
SMILESCCOC1CC(NC(=O)c2cccc(OCC(=O)O)c2)C12CCCCC2
InChIInChI=1S/C20H27NO5/c1-2-25-17-12-16(20(17)9-4-3-5-10-20)21-19(24)14-7-6-8-15(11-14)26-13-18(22)23/h6-8,11,16-17H,2-5,9-10,12-13H2,1H3,(H,21,24)(H,22,23)
InChIKeyVJMLHUGQDQAILA-UHFFFAOYSA-N
MW361.44 g/mol
LogP3.01
Rot. Bonds7

About 2-[3-[(3-ethoxyspiro[3.5]nonan-1-yl)carbamoyl]phenoxy]acetic acid

2-[3-[(3-ethoxyspiro[3.5]nonan-1-yl)carbamoyl]phenoxy]acetic acid (PubChem CID 119186774) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is 2-[3-[(3-ethoxyspiro[3.5]nonan-1-yl)carbamoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[(3-ethoxyspiro[3.5]nonan-1-yl)carbamoyl]phenoxy]acetic acid
PubChem CID119186774
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Name2-[3-[(3-ethoxyspiro[3.5]nonan-1-yl)carbamoyl]phenoxy]acetic acid
SMILESCCOC1CC(NC(=O)c2cccc(OCC(=O)O)c2)C12CCCCC2
InChIInChI=1S/C20H27NO5/c1-2-25-17-12-16(20(17)9-4-3-5-10-20)21-19(24)14-7-6-8-15(11-14)26-13-18(22)23/h6-8,11,16-17H,2-5,9-10,12-13H2,1H3,(H,21,24)(H,22,23)
InChIKeyVJMLHUGQDQAILA-UHFFFAOYSA-N
XLogP3.01
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-(3-ethoxyspiro[3.4]octan-1-yl)benzamide
CID 119794751
5-chloro-6-ethoxy-N-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]pyridine-3-carboxamide
CID 95782529
3-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]benzoic acid
CID 65295482
5-[[(1R,3S)-3-ethoxyspiro[3.3]heptan-1-yl]carbamoyl]furan-2-carboxylic acid
CID 124683900
1-[(3-ethoxybenzoyl)amino]cycloheptane-1-carboxylic acid
CID 120539178
5-(dimethoxymethyl)-N-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]furan-2-carboxamide
CID 100610935
N-(3-ethoxyspiro[3.5]nonan-1-yl)acetamide
CID 86769478
3-ethoxy-N-(3-ethoxyphenyl)spiro[3.3]heptan-1-amine
CID 65294372
N-(3-ethoxyspiro[3.4]octan-1-yl)tetrazolo[1,5-a]pyridine-6-carboxamide
CID 75379390
N-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 71980633
N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 95933296
N-[(1R,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
CID 97100539

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-ethoxyspiro[3.5]nonan-1-yl)carbamoyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[(3-ethoxyspiro[3.5]nonan-1-yl)carbamoyl]phenoxy]acetic acid (CID 119186774) is 2-[3-[(3-ethoxyspiro[3.5]nonan-1-yl)carbamoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[(3-ethoxyspiro[3.5]nonan-1-yl)carbamoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[(3-ethoxyspiro[3.5]nonan-1-yl)carbamoyl]phenoxy]acetic acid is CCOC1CC(NC(=O)c2cccc(OCC(=O)O)c2)C12CCCCC2.
What is the InChIKey of 2-[3-[(3-ethoxyspiro[3.5]nonan-1-yl)carbamoyl]phenoxy]acetic acid?
The InChIKey is VJMLHUGQDQAILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO5/c1-2-25-17-12-16(20(17)9-4-3-5-10-20)21-19(24)14-7-6-8-15(11-14)26-13-18(22)23/h6-8,11,16-17H,2-5,9-10,12-13H2,1H3,(H,21,24)(H,22,23).
What are the key properties of 2-[3-[(3-ethoxyspiro[3.5]nonan-1-yl)carbamoyl]phenoxy]acetic acid?
2-[3-[(3-ethoxyspiro[3.5]nonan-1-yl)carbamoyl]phenoxy]acetic acid has a molecular weight of 361.44 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-ethoxyspiro[3.5]nonan-1-yl)carbamoyl]phenoxy]acetic acid is sourced from PubChem (CID 119186774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).