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

C17H21NO5 — CID 119365942

IUPAC(2S)-1-[3-(oxolan-2-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1cccc(OCC2CCCO2)c1
InChIInChI=1S/C17H21NO5/c19-16(18-8-2-7-15(18)17(20)21)12-4-1-5-13(10-12)23-11-14-6-3-9-22-14/h1,4-5,10,14-15H,2-3,6-9,11H2,(H,20,21)/t14?,15-/m0/s1
InChIKeyXYZNLGYXFTVEJN-LOACHALJSA-N
MW319.36 g/mol
LogP1.93
Rot. Bonds5

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

(2S)-1-[3-(oxolan-2-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 119365942) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is (2S)-1-[3-(oxolan-2-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3-(oxolan-2-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID119365942
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name(2S)-1-[3-(oxolan-2-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1cccc(OCC2CCCO2)c1
InChIInChI=1S/C17H21NO5/c19-16(18-8-2-7-15(18)17(20)21)12-4-1-5-13(10-12)23-11-14-6-3-9-22-14/h1,4-5,10,14-15H,2-3,6-9,11H2,(H,20,21)/t14?,15-/m0/s1
InChIKeyXYZNLGYXFTVEJN-LOACHALJSA-N
XLogP1.93
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[3-[[(2S)-oxolan-2-yl]methoxy]benzoyl]piperidine-2-carboxylic acid
CID 125118825
[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 51948049
[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-[[(2R)-oxolan-2-yl]methoxy]phenyl]methanone
CID 30470506
[(2S)-2-methylpiperazin-1-yl]-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]methanone
CID 124571660
(2S)-1-[3-[(2S)-2-carboxypyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 11142918
1-(3-propoxybenzoyl)piperidine-2-carboxylic acid
CID 62406215
(2S)-1-[4-[[(2S)-oxolan-2-yl]methoxy]benzoyl]pyrrolidine-2-carboxamide
CID 95901253
(2R)-1-[4-[[(2S)-oxolan-2-yl]methoxy]benzoyl]pyrrolidine-2-carboxamide
CID 95901252
1-[3-(oxolan-2-ylmethoxy)phenyl]ethanone
CID 24697722
(4-benzhydrylpiperazin-1-yl)-[3-[[(2R)-oxolan-2-yl]methoxy]phenyl]methanone
CID 33395478
(2R)-1-(3-propan-2-yloxybenzoyl)pyrrolidine-2-carboxylic acid
CID 78922398
4-[4-(oxolan-2-ylmethoxy)benzoyl]morpholine-3-carboxylic acid
CID 119216307

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-(oxolan-2-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-(oxolan-2-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid (CID 119365942) is (2S)-1-[3-(oxolan-2-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3-(oxolan-2-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-(oxolan-2-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)c1cccc(OCC2CCCO2)c1.
What is the InChIKey of (2S)-1-[3-(oxolan-2-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XYZNLGYXFTVEJN-LOACHALJSA-N. The full InChI is InChI=1S/C17H21NO5/c19-16(18-8-2-7-15(18)17(20)21)12-4-1-5-13(10-12)23-11-14-6-3-9-22-14/h1,4-5,10,14-15H,2-3,6-9,11H2,(H,20,21)/t14?,15-/m0/s1.
What are the key properties of (2S)-1-[3-(oxolan-2-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[3-(oxolan-2-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 319.36 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-(oxolan-2-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119365942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).