(2S,4R)-4-hydroxy-1-(4-methoxy-3-prop-2-enylbenzoyl)pyrrolidine-2-carboxylic acid

C16H19NO5 — CID 122558346

IUPAC(2S,4R)-4-hydroxy-1-(4-methoxy-3-prop-2-enylbenzoyl)pyrrolidine-2-carboxylic acid
SMILESC=CCc1cc(C(=O)N2C[C@H](O)C[C@H]2C(=O)O)ccc1OC
InChIInChI=1S/C16H19NO5/c1-3-4-10-7-11(5-6-14(10)22-2)15(19)17-9-12(18)8-13(17)16(20)21/h3,5-7,12-13,18H,1,4,8-9H2,2H3,(H,20,21)/t12-,13+/m1/s1
InChIKeyHQRTZUOBKJTQJF-OLZOCXBDSA-N
MW305.33 g/mol
LogP1.08
Rot. Bonds5

About (2S,4R)-4-hydroxy-1-(4-methoxy-3-prop-2-enylbenzoyl)pyrrolidine-2-carboxylic acid

(2S,4R)-4-hydroxy-1-(4-methoxy-3-prop-2-enylbenzoyl)pyrrolidine-2-carboxylic acid (PubChem CID 122558346) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-(4-methoxy-3-prop-2-enylbenzoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-1-(4-methoxy-3-prop-2-enylbenzoyl)pyrrolidine-2-carboxylic acid
PubChem CID122558346
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name(2S,4R)-4-hydroxy-1-(4-methoxy-3-prop-2-enylbenzoyl)pyrrolidine-2-carboxylic acid
SMILESC=CCc1cc(C(=O)N2C[C@H](O)C[C@H]2C(=O)O)ccc1OC
InChIInChI=1S/C16H19NO5/c1-3-4-10-7-11(5-6-14(10)22-2)15(19)17-9-12(18)8-13(17)16(20)21/h3,5-7,12-13,18H,1,4,8-9H2,2H3,(H,20,21)/t12-,13+/m1/s1
InChIKeyHQRTZUOBKJTQJF-OLZOCXBDSA-N
XLogP1.08
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-(4-methoxy-3-prop-2-enylbenzoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-hydroxy-1-(4-methoxy-3-prop-2-enylbenzoyl)pyrrolidine-2-carboxylic acid (CID 122558346) is (2S,4R)-4-hydroxy-1-(4-methoxy-3-prop-2-enylbenzoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-hydroxy-1-(4-methoxy-3-prop-2-enylbenzoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-hydroxy-1-(4-methoxy-3-prop-2-enylbenzoyl)pyrrolidine-2-carboxylic acid is C=CCc1cc(C(=O)N2C[C@H](O)C[C@H]2C(=O)O)ccc1OC.
What is the InChIKey of (2S,4R)-4-hydroxy-1-(4-methoxy-3-prop-2-enylbenzoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is HQRTZUOBKJTQJF-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H19NO5/c1-3-4-10-7-11(5-6-14(10)22-2)15(19)17-9-12(18)8-13(17)16(20)21/h3,5-7,12-13,18H,1,4,8-9H2,2H3,(H,20,21)/t12-,13+/m1/s1.
What are the key properties of (2S,4R)-4-hydroxy-1-(4-methoxy-3-prop-2-enylbenzoyl)pyrrolidine-2-carboxylic acid?
(2S,4R)-4-hydroxy-1-(4-methoxy-3-prop-2-enylbenzoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 305.33 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-1-(4-methoxy-3-prop-2-enylbenzoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 122558346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).