(3R)-3-methyl-1-[4-[[(2S)-oxolan-2-yl]methoxy]benzoyl]pyrrolidine-3-carboxylic acid

C18H23NO5 — CID 125134053

IUPAC(3R)-3-methyl-1-[4-[[(2S)-oxolan-2-yl]methoxy]benzoyl]pyrrolidine-3-carboxylic acid
SMILESC[C@@]1(C(=O)O)CCN(C(=O)c2ccc(OC[C@@H]3CCCO3)cc2)C1
InChIInChI=1S/C18H23NO5/c1-18(17(21)22)8-9-19(12-18)16(20)13-4-6-14(7-5-13)24-11-15-3-2-10-23-15/h4-7,15H,2-3,8-12H2,1H3,(H,21,22)/t15-,18+/m0/s1
InChIKeyWAZRSGVKJJUGKU-MAUKXSAKSA-N
MW333.38 g/mol
LogP2.18
Rot. Bonds5

About (3R)-3-methyl-1-[4-[[(2S)-oxolan-2-yl]methoxy]benzoyl]pyrrolidine-3-carboxylic acid

(3R)-3-methyl-1-[4-[[(2S)-oxolan-2-yl]methoxy]benzoyl]pyrrolidine-3-carboxylic acid (PubChem CID 125134053) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is (3R)-3-methyl-1-[4-[[(2S)-oxolan-2-yl]methoxy]benzoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-methyl-1-[4-[[(2S)-oxolan-2-yl]methoxy]benzoyl]pyrrolidine-3-carboxylic acid
PubChem CID125134053
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name(3R)-3-methyl-1-[4-[[(2S)-oxolan-2-yl]methoxy]benzoyl]pyrrolidine-3-carboxylic acid
SMILESC[C@@]1(C(=O)O)CCN(C(=O)c2ccc(OC[C@@H]3CCCO3)cc2)C1
InChIInChI=1S/C18H23NO5/c1-18(17(21)22)8-9-19(12-18)16(20)13-4-6-14(7-5-13)24-11-15-3-2-10-23-15/h4-7,15H,2-3,8-12H2,1H3,(H,21,22)/t15-,18+/m0/s1
InChIKeyWAZRSGVKJJUGKU-MAUKXSAKSA-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

Analyze (3R)-3-methyl-1-[4-[[(2S)-oxolan-2-yl]methoxy]benzoyl]pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

3-fluoro-1-[4-(oxolan-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid
CID 119258668
(2,2-dimethylmorpholin-4-yl)-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]methanone
CID 97090718
(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
3-methyl-1-[2-(oxolan-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid
CID 119256061
1-[4-[4-(oxolan-2-ylmethoxy)benzoyl]piperazin-1-yl]ethanone
CID 78777666
(3aS,6aR)-2-[4-(oxolan-2-ylmethoxy)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682861
(3S)-1-[4-(oxolan-2-ylmethoxy)benzoyl]piperidine-3-carboxylic acid
CID 119113571
3-methyl-1-[4-(oxan-4-yloxy)benzoyl]pyrrolidine-3-carboxylic acid
CID 119257401
(2,6-dimethylmorpholin-4-yl)-[4-(oxolan-2-ylmethoxy)phenyl]methanone
CID 78774258
[(3R)-3-aminopyrrolidin-1-yl]-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]methanone
CID 124699629
3-methyl-1-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122077719

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-1-[4-[[(2S)-oxolan-2-yl]methoxy]benzoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-3-methyl-1-[4-[[(2S)-oxolan-2-yl]methoxy]benzoyl]pyrrolidine-3-carboxylic acid (CID 125134053) is (3R)-3-methyl-1-[4-[[(2S)-oxolan-2-yl]methoxy]benzoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-3-methyl-1-[4-[[(2S)-oxolan-2-yl]methoxy]benzoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-3-methyl-1-[4-[[(2S)-oxolan-2-yl]methoxy]benzoyl]pyrrolidine-3-carboxylic acid is C[C@@]1(C(=O)O)CCN(C(=O)c2ccc(OC[C@@H]3CCCO3)cc2)C1.
What is the InChIKey of (3R)-3-methyl-1-[4-[[(2S)-oxolan-2-yl]methoxy]benzoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is WAZRSGVKJJUGKU-MAUKXSAKSA-N. The full InChI is InChI=1S/C18H23NO5/c1-18(17(21)22)8-9-19(12-18)16(20)13-4-6-14(7-5-13)24-11-15-3-2-10-23-15/h4-7,15H,2-3,8-12H2,1H3,(H,21,22)/t15-,18+/m0/s1.
What are the key properties of (3R)-3-methyl-1-[4-[[(2S)-oxolan-2-yl]methoxy]benzoyl]pyrrolidine-3-carboxylic acid?
(3R)-3-methyl-1-[4-[[(2S)-oxolan-2-yl]methoxy]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 (3R)-3-methyl-1-[4-[[(2S)-oxolan-2-yl]methoxy]benzoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 125134053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).