(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carboxylic acid

C18H25NO5 — CID 70754269

IUPAC(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carboxylic acid
SMILESCOc1cccc([C@@H]2CN(C3CCOCC3)C[C@H]2C(=O)O)c1OC
InChIInChI=1S/C18H25NO5/c1-22-16-5-3-4-13(17(16)23-2)14-10-19(11-15(14)18(20)21)12-6-8-24-9-7-12/h3-5,12,14-15H,6-11H2,1-2H3,(H,20,21)/t14-,15+/m0/s1
InChIKeyDKADFMBVPMPQGV-LSDHHAIUSA-N
MW335.40 g/mol
LogP1.98
Rot. Bonds5

About (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carboxylic acid

(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carboxylic acid (PubChem CID 70754269) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carboxylic acid
PubChem CID70754269
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carboxylic acid
SMILESCOc1cccc([C@@H]2CN(C3CCOCC3)C[C@H]2C(=O)O)c1OC
InChIInChI=1S/C18H25NO5/c1-22-16-5-3-4-13(17(16)23-2)14-10-19(11-15(14)18(20)21)12-6-8-24-9-7-12/h3-5,12,14-15H,6-11H2,1-2H3,(H,20,21)/t14-,15+/m0/s1
InChIKeyDKADFMBVPMPQGV-LSDHHAIUSA-N
XLogP1.98
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carboxylic acid (CID 70754269) is (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carboxylic acid is COc1cccc([C@@H]2CN(C3CCOCC3)C[C@H]2C(=O)O)c1OC.
What is the InChIKey of (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is DKADFMBVPMPQGV-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H25NO5/c1-22-16-5-3-4-13(17(16)23-2)14-10-19(11-15(14)18(20)21)12-6-8-24-9-7-12/h3-5,12,14-15H,6-11H2,1-2H3,(H,20,21)/t14-,15+/m0/s1.
What are the key properties of (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carboxylic acid?
(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 335.40 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70754269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).