(2R)-1-[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]pyrrolidine-2-carboxylic acid

C17H21NO4S2 — CID 119371261

IUPAC(2R)-1-[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCN1C(=O)COc1ccc(C2SCCCS2)cc1
InChIInChI=1S/C17H21NO4S2/c19-15(18-8-1-3-14(18)16(20)21)11-22-13-6-4-12(5-7-13)17-23-9-2-10-24-17/h4-7,14,17H,1-3,8-11H2,(H,20,21)/t14-/m1/s1
InChIKeyQHPQWQFWDPOAGX-CQSZACIVSA-N
MW367.49 g/mol
LogP3.01
Rot. Bonds5

About (2R)-1-[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]pyrrolidine-2-carboxylic acid

(2R)-1-[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 119371261) has the molecular formula C17H21NO4S2 and a molecular weight of 367.49 g/mol. Its IUPAC name is (2R)-1-[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]pyrrolidine-2-carboxylic acid
PubChem CID119371261
Molecular FormulaC17H21NO4S2
Molecular Weight367.49 g/mol
Exact Mass367.09
IUPAC Name(2R)-1-[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCN1C(=O)COc1ccc(C2SCCCS2)cc1
InChIInChI=1S/C17H21NO4S2/c19-15(18-8-1-3-14(18)16(20)21)11-22-13-6-4-12(5-7-13)17-23-9-2-10-24-17/h4-7,14,17H,1-3,8-11H2,(H,20,21)/t14-/m1/s1
InChIKeyQHPQWQFWDPOAGX-CQSZACIVSA-N
XLogP3.01
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-[2-(4-ethylphenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 78922418
(2R)-1-[2-(4-phenylmethoxyphenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 119370502
1-(4-aminopiperidin-1-yl)-2-[4-(1,3-dithian-2-yl)phenoxy]ethanone
CID 119373508
1-[2-(4-chlorophenoxy)acetyl]azepane-2-carboxylic acid
CID 64559752
(2R)-1-[2-(4-ethylphenoxy)acetyl]piperidine-2-carboxylic acid
CID 79035220
2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119560442
1-[2-(3,4-dimethylphenoxy)acetyl]piperidine-2-carboxylic acid
CID 43092192
(2R)-1-[2-(3-methoxyphenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 39165023
(2R)-1-[2-(3-chlorophenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 78921941
2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone
CID 55950074
1-[2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetyl]piperidine-2-carboxylic acid
CID 119137800
2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]ethanone
CID 55717889

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]pyrrolidine-2-carboxylic acid (CID 119371261) is (2R)-1-[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@H]1CCCN1C(=O)COc1ccc(C2SCCCS2)cc1.
What is the InChIKey of (2R)-1-[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is QHPQWQFWDPOAGX-CQSZACIVSA-N. The full InChI is InChI=1S/C17H21NO4S2/c19-15(18-8-1-3-14(18)16(20)21)11-22-13-6-4-12(5-7-13)17-23-9-2-10-24-17/h4-7,14,17H,1-3,8-11H2,(H,20,21)/t14-/m1/s1.
What are the key properties of (2R)-1-[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 367.49 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119371261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).