3,5-dimethoxy-2-(9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl)benzoic acid

C19H27NO5 — CID 74232607

IUPAC3,5-dimethoxy-2-(9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl)benzoic acid
SMILESCOc1cc(OC)c(CN2CCCC3(CCOCC3)C2)c(C(=O)O)c1
InChIInChI=1S/C19H27NO5/c1-23-14-10-15(18(21)22)16(17(11-14)24-2)12-20-7-3-4-19(13-20)5-8-25-9-6-19/h10-11H,3-9,12-13H2,1-2H3,(H,21,22)
InChIKeyLRULTJNESUYCQY-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.79
Rot. Bonds5

About 3,5-dimethoxy-2-(9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl)benzoic acid

3,5-dimethoxy-2-(9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl)benzoic acid (PubChem CID 74232607) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is 3,5-dimethoxy-2-(9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl)benzoic acid.

Molecular Properties

Compound Name3,5-dimethoxy-2-(9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl)benzoic acid
PubChem CID74232607
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Name3,5-dimethoxy-2-(9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl)benzoic acid
SMILESCOc1cc(OC)c(CN2CCCC3(CCOCC3)C2)c(C(=O)O)c1
InChIInChI=1S/C19H27NO5/c1-23-14-10-15(18(21)22)16(17(11-14)24-2)12-20-7-3-4-19(13-20)5-8-25-9-6-19/h10-11H,3-9,12-13H2,1-2H3,(H,21,22)
InChIKeyLRULTJNESUYCQY-UHFFFAOYSA-N
XLogP2.79
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-ethyl-3,3-dimethylpiperazin-1-yl)methyl]-3,5-dimethoxybenzoic acid
CID 74248498
1-[(2-bromo-4,6-dimethoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122046096
2-[[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methyl]-3,5-dimethoxybenzoic acid
CID 74237934
4-(9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl)-1H-pyrazole-5-carboxylic acid
CID 74237431
2-[3-(4-methoxyphenyl)prop-2-enyl]-9-oxa-2-azaspiro[5.5]undecane
CID 171134843
[(5S)-9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-morpholin-4-ylmethanone
CID 97482761
3,7-dimethyl-11-[(2,4,6-trimethoxyphenyl)methyl]-3,7,11-triazaspiro[5.6]dodecane
CID 56746498
2-[(3-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)methyl]-3,5-dimethoxybenzoic acid
CID 74247656
2-[3-(9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl)phenoxy]ethanol
CID 74233599
1-[(2-ethyl-4,6-dimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 166303450
[3,5-dimethoxy-4-(piperidin-1-ylmethyl)phenyl] trifluoromethanesulfonate
CID 58266306
2-[2-[(4-methoxyphenyl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]-N-methylacetamide
CID 131646910

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-2-(9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl)benzoic acid?
The IUPAC name of 3,5-dimethoxy-2-(9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl)benzoic acid (CID 74232607) is 3,5-dimethoxy-2-(9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl)benzoic acid.
What is the SMILES notation for 3,5-dimethoxy-2-(9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl)benzoic acid?
The canonical SMILES for 3,5-dimethoxy-2-(9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl)benzoic acid is COc1cc(OC)c(CN2CCCC3(CCOCC3)C2)c(C(=O)O)c1.
What is the InChIKey of 3,5-dimethoxy-2-(9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl)benzoic acid?
The InChIKey is LRULTJNESUYCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO5/c1-23-14-10-15(18(21)22)16(17(11-14)24-2)12-20-7-3-4-19(13-20)5-8-25-9-6-19/h10-11H,3-9,12-13H2,1-2H3,(H,21,22).
What are the key properties of 3,5-dimethoxy-2-(9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl)benzoic acid?
3,5-dimethoxy-2-(9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl)benzoic acid has a molecular weight of 349.43 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-2-(9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl)benzoic acid is sourced from PubChem (CID 74232607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).