3-methyl-1-[2-(oxolan-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid

C18H23NO5 — CID 119256061

IUPAC3-methyl-1-[2-(oxolan-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)c2ccccc2OCC2CCCO2)C1
InChIInChI=1S/C18H23NO5/c1-18(17(21)22)8-9-19(12-18)16(20)14-6-2-3-7-15(14)24-11-13-5-4-10-23-13/h2-3,6-7,13H,4-5,8-12H2,1H3,(H,21,22)
InChIKeyIYTRFLRAVRZEQE-UHFFFAOYSA-N
MW333.38 g/mol
LogP2.18
Rot. Bonds5

About 3-methyl-1-[2-(oxolan-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid

3-methyl-1-[2-(oxolan-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid (PubChem CID 119256061) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is 3-methyl-1-[2-(oxolan-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[2-(oxolan-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid
PubChem CID119256061
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name3-methyl-1-[2-(oxolan-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)c2ccccc2OCC2CCCO2)C1
InChIInChI=1S/C18H23NO5/c1-18(17(21)22)8-9-19(12-18)16(20)14-6-2-3-7-15(14)24-11-13-5-4-10-23-13/h2-3,6-7,13H,4-5,8-12H2,1H3,(H,21,22)
InChIKeyIYTRFLRAVRZEQE-UHFFFAOYSA-N
XLogP2.18
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-methyl-1-[2-[[(2R)-oxolan-2-yl]methoxy]benzoyl]pyrrolidine-3-carboxylic acid
CID 125148522
(3R)-3-methyl-1-[2-[[(2S)-oxolan-2-yl]methoxy]benzoyl]pyrrolidine-3-carboxylic acid
CID 125148523
(3R)-3-methyl-1-[4-[[(2S)-oxolan-2-yl]methoxy]benzoyl]pyrrolidine-3-carboxylic acid
CID 125134053
[(3S)-3-methylpiperazin-1-yl]-[2-[[(2S)-oxolan-2-yl]methoxy]phenyl]methanone
CID 124591399
1-[[5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122079701
3-methyl-1-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122077719
1,4-diazepan-1-yl-[2-[[(2R)-oxolan-2-yl]methoxy]phenyl]methanone
CID 124610969
1-[2-[2-(dimethylamino)-2-oxoethoxy]benzoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119257347
[2-[[(2R)-oxolan-2-yl]methoxy]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 51927276
(3R)-1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 129415120
2-(oxolan-2-ylmethoxy)benzamide
CID 24633130
2-[4-[2-(oxolan-2-ylmethoxy)benzoyl]piperazin-1-yl]-2-phenylacetonitrile
CID 112810509

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-(oxolan-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[2-(oxolan-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid (CID 119256061) is 3-methyl-1-[2-(oxolan-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[2-(oxolan-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[2-(oxolan-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)c2ccccc2OCC2CCCO2)C1.
What is the InChIKey of 3-methyl-1-[2-(oxolan-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is IYTRFLRAVRZEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5/c1-18(17(21)22)8-9-19(12-18)16(20)14-6-2-3-7-15(14)24-11-13-5-4-10-23-13/h2-3,6-7,13H,4-5,8-12H2,1H3,(H,21,22).
What are the key properties of 3-methyl-1-[2-(oxolan-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[2-(oxolan-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 333.38 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-(oxolan-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119256061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).