(2R,4R)-1-(3,5-dimethoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid

C14H17NO6 — CID 30045466

IUPAC(2R,4R)-1-(3,5-dimethoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCOc1cc(OC)cc(C(=O)N2C[C@H](O)C[C@@H]2C(=O)O)c1
InChIInChI=1S/C14H17NO6/c1-20-10-3-8(4-11(6-10)21-2)13(17)15-7-9(16)5-12(15)14(18)19/h3-4,6,9,12,16H,5,7H2,1-2H3,(H,18,19)/t9-,12-/m1/s1
InChIKeyPLNPEOWVTFDONP-BXKDBHETSA-N
MW295.29 g/mol
LogP0.36
Rot. Bonds4

About (2R,4R)-1-(3,5-dimethoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid

(2R,4R)-1-(3,5-dimethoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 30045466) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is (2R,4R)-1-(3,5-dimethoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-1-(3,5-dimethoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID30045466
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Name(2R,4R)-1-(3,5-dimethoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCOc1cc(OC)cc(C(=O)N2C[C@H](O)C[C@@H]2C(=O)O)c1
InChIInChI=1S/C14H17NO6/c1-20-10-3-8(4-11(6-10)21-2)13(17)15-7-9(16)5-12(15)14(18)19/h3-4,6,9,12,16H,5,7H2,1-2H3,(H,18,19)/t9-,12-/m1/s1
InChIKeyPLNPEOWVTFDONP-BXKDBHETSA-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-(3,4-dimethoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 30073924
(2S,4S)-4-hydroxy-1-(2-hydroxy-5-methoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 64713874
(2S,4S)-1-(3-bromo-4-methoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714587
methyl 4-hydroxy-1-(4-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 19011715
(2S)-1-(3,4-difluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 61153392
(2S,4R)-1-(3-bromo-5-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63841964
(2S,4S)-1-(3-bromo-5-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 114018207
(2S,4R)-4-hydroxy-1-(4-methoxy-3-prop-2-enylbenzoyl)pyrrolidine-2-carboxylic acid
CID 122558346
(2R,4R)-1-[(3-bromo-5-methoxyphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 82860449
(2S,4R)-1-(4-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 30051868
(2S)-1-(4-cyanobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 61152938
(2R,4R)-4-hydroxy-1-(4-methylsulfanylbenzoyl)pyrrolidine-2-carboxylic acid
CID 79000986

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-(3,5-dimethoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4R)-1-(3,5-dimethoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid (CID 30045466) is (2R,4R)-1-(3,5-dimethoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R)-1-(3,5-dimethoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R)-1-(3,5-dimethoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid is COc1cc(OC)cc(C(=O)N2C[C@H](O)C[C@@H]2C(=O)O)c1.
What is the InChIKey of (2R,4R)-1-(3,5-dimethoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is PLNPEOWVTFDONP-BXKDBHETSA-N. The full InChI is InChI=1S/C14H17NO6/c1-20-10-3-8(4-11(6-10)21-2)13(17)15-7-9(16)5-12(15)14(18)19/h3-4,6,9,12,16H,5,7H2,1-2H3,(H,18,19)/t9-,12-/m1/s1.
What are the key properties of (2R,4R)-1-(3,5-dimethoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
(2R,4R)-1-(3,5-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 (2R,4R)-1-(3,5-dimethoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 30045466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).