4-[[(2S)-4-methoxy-1-(3-methylbutanoyl)pyrrolidin-2-yl]methoxy]benzoic acid

C18H25NO5 — CID 58804697

IUPAC4-[[(2S)-4-methoxy-1-(3-methylbutanoyl)pyrrolidin-2-yl]methoxy]benzoic acid
SMILESCOC1C[C@@H](COc2ccc(C(=O)O)cc2)N(C(=O)CC(C)C)C1
InChIInChI=1S/C18H25NO5/c1-12(2)8-17(20)19-10-16(23-3)9-14(19)11-24-15-6-4-13(5-7-15)18(21)22/h4-7,12,14,16H,8-11H2,1-3H3,(H,21,22)/t14-,16?/m0/s1
InChIKeyHTGVKEQLDLKZMK-LBAUFKAWSA-N
MW335.40 g/mol
LogP2.43
Rot. Bonds7

About 4-[[(2S)-4-methoxy-1-(3-methylbutanoyl)pyrrolidin-2-yl]methoxy]benzoic acid

4-[[(2S)-4-methoxy-1-(3-methylbutanoyl)pyrrolidin-2-yl]methoxy]benzoic acid (PubChem CID 58804697) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is 4-[[(2S)-4-methoxy-1-(3-methylbutanoyl)pyrrolidin-2-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name4-[[(2S)-4-methoxy-1-(3-methylbutanoyl)pyrrolidin-2-yl]methoxy]benzoic acid
PubChem CID58804697
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name4-[[(2S)-4-methoxy-1-(3-methylbutanoyl)pyrrolidin-2-yl]methoxy]benzoic acid
SMILESCOC1C[C@@H](COc2ccc(C(=O)O)cc2)N(C(=O)CC(C)C)C1
InChIInChI=1S/C18H25NO5/c1-12(2)8-17(20)19-10-16(23-3)9-14(19)11-24-15-6-4-13(5-7-15)18(21)22/h4-7,12,14,16H,8-11H2,1-3H3,(H,21,22)/t14-,16?/m0/s1
InChIKeyHTGVKEQLDLKZMK-LBAUFKAWSA-N
XLogP2.43
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-4-methoxy-1-(3-methylbutanoyl)pyrrolidin-2-yl]methoxy]benzoic acid?
The IUPAC name of 4-[[(2S)-4-methoxy-1-(3-methylbutanoyl)pyrrolidin-2-yl]methoxy]benzoic acid (CID 58804697) is 4-[[(2S)-4-methoxy-1-(3-methylbutanoyl)pyrrolidin-2-yl]methoxy]benzoic acid.
What is the SMILES notation for 4-[[(2S)-4-methoxy-1-(3-methylbutanoyl)pyrrolidin-2-yl]methoxy]benzoic acid?
The canonical SMILES for 4-[[(2S)-4-methoxy-1-(3-methylbutanoyl)pyrrolidin-2-yl]methoxy]benzoic acid is COC1C[C@@H](COc2ccc(C(=O)O)cc2)N(C(=O)CC(C)C)C1.
What is the InChIKey of 4-[[(2S)-4-methoxy-1-(3-methylbutanoyl)pyrrolidin-2-yl]methoxy]benzoic acid?
The InChIKey is HTGVKEQLDLKZMK-LBAUFKAWSA-N. The full InChI is InChI=1S/C18H25NO5/c1-12(2)8-17(20)19-10-16(23-3)9-14(19)11-24-15-6-4-13(5-7-15)18(21)22/h4-7,12,14,16H,8-11H2,1-3H3,(H,21,22)/t14-,16?/m0/s1.
What are the key properties of 4-[[(2S)-4-methoxy-1-(3-methylbutanoyl)pyrrolidin-2-yl]methoxy]benzoic acid?
4-[[(2S)-4-methoxy-1-(3-methylbutanoyl)pyrrolidin-2-yl]methoxy]benzoic acid has a molecular weight of 335.40 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-4-methoxy-1-(3-methylbutanoyl)pyrrolidin-2-yl]methoxy]benzoic acid is sourced from PubChem (CID 58804697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).