(3S,4R)-1-ethyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

C14H19NO3 — CID 70754556

IUPAC(3S,4R)-1-ethyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCCN1C[C@@H](C(=O)O)[C@H](c2cccc(OC)c2)C1
InChIInChI=1S/C14H19NO3/c1-3-15-8-12(13(9-15)14(16)17)10-5-4-6-11(7-10)18-2/h4-7,12-13H,3,8-9H2,1-2H3,(H,16,17)/t12-,13+/m0/s1
InChIKeyFORDPHPONKFSGH-QWHCGFSZSA-N
MW249.31 g/mol
LogP1.82
Rot. Bonds4

About (3S,4R)-1-ethyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

(3S,4R)-1-ethyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 70754556) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is (3S,4R)-1-ethyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-ethyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID70754556
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name(3S,4R)-1-ethyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCCN1C[C@@H](C(=O)O)[C@H](c2cccc(OC)c2)C1
InChIInChI=1S/C14H19NO3/c1-3-15-8-12(13(9-15)14(16)17)10-5-4-6-11(7-10)18-2/h4-7,12-13H,3,8-9H2,1-2H3,(H,16,17)/t12-,13+/m0/s1
InChIKeyFORDPHPONKFSGH-QWHCGFSZSA-N
XLogP1.82
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-ethyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-ethyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 70754556) is (3S,4R)-1-ethyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-ethyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-ethyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid is CCN1C[C@@H](C(=O)O)[C@H](c2cccc(OC)c2)C1.
What is the InChIKey of (3S,4R)-1-ethyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is FORDPHPONKFSGH-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H19NO3/c1-3-15-8-12(13(9-15)14(16)17)10-5-4-6-11(7-10)18-2/h4-7,12-13H,3,8-9H2,1-2H3,(H,16,17)/t12-,13+/m0/s1.
What are the key properties of (3S,4R)-1-ethyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-1-ethyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 249.31 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-ethyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70754556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).