(3S,4R)-4-(2-methoxyphenyl)-1-(oxane-4-carbonyl)pyrrolidine-3-carboxylic acid

C18H23NO5 — CID 70721448

IUPAC(3S,4R)-4-(2-methoxyphenyl)-1-(oxane-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccccc1[C@@H]1CN(C(=O)C2CCOCC2)C[C@H]1C(=O)O
InChIInChI=1S/C18H23NO5/c1-23-16-5-3-2-4-13(16)14-10-19(11-15(14)18(21)22)17(20)12-6-8-24-9-7-12/h2-5,12,14-15H,6-11H2,1H3,(H,21,22)/t14-,15+/m0/s1
InChIKeyJPNQELZOTOGYFW-LSDHHAIUSA-N
MW333.38 g/mol
LogP1.75
Rot. Bonds4

About (3S,4R)-4-(2-methoxyphenyl)-1-(oxane-4-carbonyl)pyrrolidine-3-carboxylic acid

(3S,4R)-4-(2-methoxyphenyl)-1-(oxane-4-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 70721448) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is (3S,4R)-4-(2-methoxyphenyl)-1-(oxane-4-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(2-methoxyphenyl)-1-(oxane-4-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID70721448
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name(3S,4R)-4-(2-methoxyphenyl)-1-(oxane-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccccc1[C@@H]1CN(C(=O)C2CCOCC2)C[C@H]1C(=O)O
InChIInChI=1S/C18H23NO5/c1-23-16-5-3-2-4-13(16)14-10-19(11-15(14)18(21)22)17(20)12-6-8-24-9-7-12/h2-5,12,14-15H,6-11H2,1H3,(H,21,22)/t14-,15+/m0/s1
InChIKeyJPNQELZOTOGYFW-LSDHHAIUSA-N
XLogP1.75
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(2-methoxyphenyl)-1-(oxane-4-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(2-methoxyphenyl)-1-(oxane-4-carbonyl)pyrrolidine-3-carboxylic acid (CID 70721448) is (3S,4R)-4-(2-methoxyphenyl)-1-(oxane-4-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(2-methoxyphenyl)-1-(oxane-4-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(2-methoxyphenyl)-1-(oxane-4-carbonyl)pyrrolidine-3-carboxylic acid is COc1ccccc1[C@@H]1CN(C(=O)C2CCOCC2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4R)-4-(2-methoxyphenyl)-1-(oxane-4-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is JPNQELZOTOGYFW-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H23NO5/c1-23-16-5-3-2-4-13(16)14-10-19(11-15(14)18(21)22)17(20)12-6-8-24-9-7-12/h2-5,12,14-15H,6-11H2,1H3,(H,21,22)/t14-,15+/m0/s1.
What are the key properties of (3S,4R)-4-(2-methoxyphenyl)-1-(oxane-4-carbonyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-4-(2-methoxyphenyl)-1-(oxane-4-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 333.38 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(2-methoxyphenyl)-1-(oxane-4-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70721448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).