(2S)-1-[(2S)-2-(2,5-dimethoxyphenyl)-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid

C16H21NO6 — CID 11023738

IUPAC(2S)-1-[(2S)-2-(2,5-dimethoxyphenyl)-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(OC)c([C@@H](CO)C(=O)N2CCC[C@H]2C(=O)O)c1
InChIInChI=1S/C16H21NO6/c1-22-10-5-6-14(23-2)11(8-10)12(9-18)15(19)17-7-3-4-13(17)16(20)21/h5-6,8,12-13,18H,3-4,7,9H2,1-2H3,(H,20,21)/t12-,13+/m1/s1
InChIKeyHUCNFQZDAPNXEW-OLZOCXBDSA-N
MW323.35 g/mol
LogP0.86
Rot. Bonds6

About (2S)-1-[(2S)-2-(2,5-dimethoxyphenyl)-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-(2,5-dimethoxyphenyl)-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 11023738) has the molecular formula C16H21NO6 and a molecular weight of 323.35 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-(2,5-dimethoxyphenyl)-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-(2,5-dimethoxyphenyl)-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
PubChem CID11023738
Molecular FormulaC16H21NO6
Molecular Weight323.35 g/mol
Exact Mass323.14
IUPAC Name(2S)-1-[(2S)-2-(2,5-dimethoxyphenyl)-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(OC)c([C@@H](CO)C(=O)N2CCC[C@H]2C(=O)O)c1
InChIInChI=1S/C16H21NO6/c1-22-10-5-6-14(23-2)11(8-10)12(9-18)15(19)17-7-3-4-13(17)16(20)21/h5-6,8,12-13,18H,3-4,7,9H2,1-2H3,(H,20,21)/t12-,13+/m1/s1
InChIKeyHUCNFQZDAPNXEW-OLZOCXBDSA-N
XLogP0.86
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[(2-chloro-4-cyanophenyl)methyl]-1-[(2S)-2-(2,5-dimethoxyphenyl)-3-hydroxypropanoyl]pyrrolidine-2-carboxamide
CID 11016174
(2R)-1-[3-(2,5-dimethoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119372093
1-[2-(4-methoxyphenyl)butanoyl]piperidine-2-carboxylic acid
CID 120684614
1-[1-(2,5-dimethoxyphenyl)propyl]piperidine-2-carboxylic acid
CID 4559409
(2S)-1-[2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119365455
(2S)-1-[2-(3-methoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119366290
(2R)-1-[(2R)-2-(3-methoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 124591782
1-[(2,3-dimethoxyphenyl)-(2,5-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3966588
(2R)-1-[2-[(3-methoxyphenyl)methoxy]propanoyl]pyrrolidine-2-carboxylic acid
CID 119371716
1-[(5-bromo-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3686880
1-[(2,5-dimethoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid
CID 4648766
(2S)-1-(3-ethoxy-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 61137975

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-(2,5-dimethoxyphenyl)-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-(2,5-dimethoxyphenyl)-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid (CID 11023738) is (2S)-1-[(2S)-2-(2,5-dimethoxyphenyl)-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-(2,5-dimethoxyphenyl)-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-(2,5-dimethoxyphenyl)-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid is COc1ccc(OC)c([C@@H](CO)C(=O)N2CCC[C@H]2C(=O)O)c1.
What is the InChIKey of (2S)-1-[(2S)-2-(2,5-dimethoxyphenyl)-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is HUCNFQZDAPNXEW-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H21NO6/c1-22-10-5-6-14(23-2)11(8-10)12(9-18)15(19)17-7-3-4-13(17)16(20)21/h5-6,8,12-13,18H,3-4,7,9H2,1-2H3,(H,20,21)/t12-,13+/m1/s1.
What are the key properties of (2S)-1-[(2S)-2-(2,5-dimethoxyphenyl)-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-(2,5-dimethoxyphenyl)-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 323.35 g/mol, XLogP of 0.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-(2,5-dimethoxyphenyl)-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 11023738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).