3-methyl-1-[4-(oxan-4-yloxy)benzoyl]pyrrolidine-3-carboxylic acid

C18H23NO5 — CID 119257401

IUPAC3-methyl-1-[4-(oxan-4-yloxy)benzoyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)c2ccc(OC3CCOCC3)cc2)C1
InChIInChI=1S/C18H23NO5/c1-18(17(21)22)8-9-19(12-18)16(20)13-2-4-14(5-3-13)24-15-6-10-23-11-7-15/h2-5,15H,6-12H2,1H3,(H,21,22)
InChIKeyMIOSRJOJGIVMIN-UHFFFAOYSA-N
MW333.38 g/mol
LogP2.18
Rot. Bonds4

About 3-methyl-1-[4-(oxan-4-yloxy)benzoyl]pyrrolidine-3-carboxylic acid

3-methyl-1-[4-(oxan-4-yloxy)benzoyl]pyrrolidine-3-carboxylic acid (PubChem CID 119257401) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is 3-methyl-1-[4-(oxan-4-yloxy)benzoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[4-(oxan-4-yloxy)benzoyl]pyrrolidine-3-carboxylic acid
PubChem CID119257401
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name3-methyl-1-[4-(oxan-4-yloxy)benzoyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)c2ccc(OC3CCOCC3)cc2)C1
InChIInChI=1S/C18H23NO5/c1-18(17(21)22)8-9-19(12-18)16(20)13-2-4-14(5-3-13)24-15-6-10-23-11-7-15/h2-5,15H,6-12H2,1H3,(H,21,22)
InChIKeyMIOSRJOJGIVMIN-UHFFFAOYSA-N
XLogP2.18
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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

(3S)-1-(3-cyclopentyloxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 125133759
1-(4-aminobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63144123
(3R)-3-methyl-1-[4-[[(2S)-oxolan-2-yl]methoxy]benzoyl]pyrrolidine-3-carboxylic acid
CID 125134053
1-(4-cyclobutylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 120688199
(3R)-3-methyl-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-3-carboxylic acid
CID 124692692
6-azaspiro[2.5]octan-6-yl-[4-(oxolan-3-yloxy)phenyl]methanone
CID 136538070
1-[(4-cyclopentyloxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122075770
1-(2-cyclobutyloxypyridine-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 120529143
1-(4-ethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55164202
3-methyl-1-[[4-(oxan-4-ylmethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122085120
1-[4-(oxan-4-yloxy)phenyl]ethanone
CID 61288786
3-methyl-1-(4-pyridin-2-yloxybenzoyl)pyrrolidine-3-carboxylic acid
CID 154845457

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-(oxan-4-yloxy)benzoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[4-(oxan-4-yloxy)benzoyl]pyrrolidine-3-carboxylic acid (CID 119257401) is 3-methyl-1-[4-(oxan-4-yloxy)benzoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[4-(oxan-4-yloxy)benzoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[4-(oxan-4-yloxy)benzoyl]pyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)c2ccc(OC3CCOCC3)cc2)C1.
What is the InChIKey of 3-methyl-1-[4-(oxan-4-yloxy)benzoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is MIOSRJOJGIVMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5/c1-18(17(21)22)8-9-19(12-18)16(20)13-2-4-14(5-3-13)24-15-6-10-23-11-7-15/h2-5,15H,6-12H2,1H3,(H,21,22).
What are the key properties of 3-methyl-1-[4-(oxan-4-yloxy)benzoyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[4-(oxan-4-yloxy)benzoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 333.38 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(oxan-4-yloxy)benzoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119257401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).