4-[[(2S,4R)-4-hydroxy-1-propanoylpyrrolidin-2-yl]methoxy]-3-methoxybenzoic acid

C16H21NO6 — CID 71215092

IUPAC4-[[(2S,4R)-4-hydroxy-1-propanoylpyrrolidin-2-yl]methoxy]-3-methoxybenzoic acid
SMILESCCC(=O)N1C[C@H](O)C[C@H]1COc1ccc(C(=O)O)cc1OC
InChIInChI=1S/C16H21NO6/c1-3-15(19)17-8-12(18)7-11(17)9-23-13-5-4-10(16(20)21)6-14(13)22-2/h4-6,11-12,18H,3,7-9H2,1-2H3,(H,20,21)/t11-,12+/m0/s1
InChIKeyQVTZAWPGHJJUBZ-NWDGAFQWSA-N
MW323.35 g/mol
LogP1.14
Rot. Bonds6

About 4-[[(2S,4R)-4-hydroxy-1-propanoylpyrrolidin-2-yl]methoxy]-3-methoxybenzoic acid

4-[[(2S,4R)-4-hydroxy-1-propanoylpyrrolidin-2-yl]methoxy]-3-methoxybenzoic acid (PubChem CID 71215092) has the molecular formula C16H21NO6 and a molecular weight of 323.35 g/mol. Its IUPAC name is 4-[[(2S,4R)-4-hydroxy-1-propanoylpyrrolidin-2-yl]methoxy]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[(2S,4R)-4-hydroxy-1-propanoylpyrrolidin-2-yl]methoxy]-3-methoxybenzoic acid
PubChem CID71215092
Molecular FormulaC16H21NO6
Molecular Weight323.35 g/mol
Exact Mass323.14
IUPAC Name4-[[(2S,4R)-4-hydroxy-1-propanoylpyrrolidin-2-yl]methoxy]-3-methoxybenzoic acid
SMILESCCC(=O)N1C[C@H](O)C[C@H]1COc1ccc(C(=O)O)cc1OC
InChIInChI=1S/C16H21NO6/c1-3-15(19)17-8-12(18)7-11(17)9-23-13-5-4-10(16(20)21)6-14(13)22-2/h4-6,11-12,18H,3,7-9H2,1-2H3,(H,20,21)/t11-,12+/m0/s1
InChIKeyQVTZAWPGHJJUBZ-NWDGAFQWSA-N
XLogP1.14
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 ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-methoxy-4-[[(2S,4R)-1-(3-methylbutanoyl)-4-phenylmethoxypyrrolidin-2-yl]methoxy]benzoic acid
CID 58804706
(2S,4S)-1-(3,4-dimethoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 30073924
3-acetamido-4-[[(2S)-1-propanoylpyrrolidin-2-yl]methoxy]benzoic acid
CID 71207242
3-methoxy-4-(piperidin-4-ylmethoxy)benzoic acid
CID 117053439
4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553
4-(hydroxymethoxy)-3-methoxybenzoic acid
CID 142628335
3,4-dimethoxybenzoic acid;methanol
CID 144580050
3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoic acid
CID 2363825
4-(3-ethylsulfonylpropoxy)-3-methoxybenzoic acid
CID 65093653
4-(3-ethoxypropoxy)-3-methoxybenzoic acid
CID 65175954
4-[[(2S,4S)-1-propanoyl-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]methoxy]benzoic acid
CID 71207235

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4R)-4-hydroxy-1-propanoylpyrrolidin-2-yl]methoxy]-3-methoxybenzoic acid?
The IUPAC name of 4-[[(2S,4R)-4-hydroxy-1-propanoylpyrrolidin-2-yl]methoxy]-3-methoxybenzoic acid (CID 71215092) is 4-[[(2S,4R)-4-hydroxy-1-propanoylpyrrolidin-2-yl]methoxy]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[[(2S,4R)-4-hydroxy-1-propanoylpyrrolidin-2-yl]methoxy]-3-methoxybenzoic acid?
The canonical SMILES for 4-[[(2S,4R)-4-hydroxy-1-propanoylpyrrolidin-2-yl]methoxy]-3-methoxybenzoic acid is CCC(=O)N1C[C@H](O)C[C@H]1COc1ccc(C(=O)O)cc1OC.
What is the InChIKey of 4-[[(2S,4R)-4-hydroxy-1-propanoylpyrrolidin-2-yl]methoxy]-3-methoxybenzoic acid?
The InChIKey is QVTZAWPGHJJUBZ-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H21NO6/c1-3-15(19)17-8-12(18)7-11(17)9-23-13-5-4-10(16(20)21)6-14(13)22-2/h4-6,11-12,18H,3,7-9H2,1-2H3,(H,20,21)/t11-,12+/m0/s1.
What are the key properties of 4-[[(2S,4R)-4-hydroxy-1-propanoylpyrrolidin-2-yl]methoxy]-3-methoxybenzoic acid?
4-[[(2S,4R)-4-hydroxy-1-propanoylpyrrolidin-2-yl]methoxy]-3-methoxybenzoic acid has a molecular weight of 323.35 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,4R)-4-hydroxy-1-propanoylpyrrolidin-2-yl]methoxy]-3-methoxybenzoic acid is sourced from PubChem (CID 71215092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).