(2S,4S)-1-(3,4-dimethoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid

C14H17NO6 — CID 30073924

IUPAC(2S,4S)-1-(3,4-dimethoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(=O)N2C[C@@H](O)C[C@H]2C(=O)O)cc1OC
InChIInChI=1S/C14H17NO6/c1-20-11-4-3-8(5-12(11)21-2)13(17)15-7-9(16)6-10(15)14(18)19/h3-5,9-10,16H,6-7H2,1-2H3,(H,18,19)/t9-,10-/m0/s1
InChIKeyHLOHAPDZHKPHFN-UWVGGRQHSA-N
MW295.29 g/mol
LogP0.36
Rot. Bonds4

About (2S,4S)-1-(3,4-dimethoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4S)-1-(3,4-dimethoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 30073924) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is (2S,4S)-1-(3,4-dimethoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-(3,4-dimethoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID30073924
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Name(2S,4S)-1-(3,4-dimethoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(=O)N2C[C@@H](O)C[C@H]2C(=O)O)cc1OC
InChIInChI=1S/C14H17NO6/c1-20-11-4-3-8(5-12(11)21-2)13(17)15-7-9(16)6-10(15)14(18)19/h3-5,9-10,16H,6-7H2,1-2H3,(H,18,19)/t9-,10-/m0/s1
InChIKeyHLOHAPDZHKPHFN-UWVGGRQHSA-N
XLogP0.36
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4S)-1-(3-bromo-4-methoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714587
(2S,4R)-4-hydroxy-1-(4-methoxy-3-prop-2-enylbenzoyl)pyrrolidine-2-carboxylic acid
CID 122558346
(2R,4R)-1-(3,5-dimethoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 30045466
1-(3-cyclopentyloxy-4-methoxybenzoyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 120534462
methyl 4-hydroxy-1-(3-methoxy-4-methylbenzoyl)pyrrolidine-2-carboxylate
CID 115971048
(2S)-1-(3,4-difluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 61153392
(2S,4S)-1-(4-chloro-3-methylbenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 113397107
(2S,4R)-1-(4-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 30051868
(2S)-4-hydroxy-1-[2-(2-methoxyphenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 61153100
(2S,4R)-4-hydroxy-1-[2-(2-methoxyphenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 63855651
4-hydroxy-1-(2-hydroxy-3-methoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 24695969
(2R,4R)-4-hydroxy-1-(4-methylsulfanylbenzoyl)pyrrolidine-2-carboxylic acid
CID 79000986

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(3,4-dimethoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-(3,4-dimethoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid (CID 30073924) is (2S,4S)-1-(3,4-dimethoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-(3,4-dimethoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-(3,4-dimethoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid is COc1ccc(C(=O)N2C[C@@H](O)C[C@H]2C(=O)O)cc1OC.
What is the InChIKey of (2S,4S)-1-(3,4-dimethoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is HLOHAPDZHKPHFN-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H17NO6/c1-20-11-4-3-8(5-12(11)21-2)13(17)15-7-9(16)6-10(15)14(18)19/h3-5,9-10,16H,6-7H2,1-2H3,(H,18,19)/t9-,10-/m0/s1.
What are the key properties of (2S,4S)-1-(3,4-dimethoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4S)-1-(3,4-dimethoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 295.29 g/mol, XLogP of 0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-(3,4-dimethoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 30073924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).