(3S,4S)-4-cyclopropyl-1-[2-(2-ethoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid

C18H23NO4 — CID 70705222

IUPAC(3S,4S)-4-cyclopropyl-1-[2-(2-ethoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid
SMILESCCOc1ccccc1CC(=O)N1C[C@@H](C(=O)O)[C@H](C2CC2)C1
InChIInChI=1S/C18H23NO4/c1-2-23-16-6-4-3-5-13(16)9-17(20)19-10-14(12-7-8-12)15(11-19)18(21)22/h3-6,12,14-15H,2,7-11H2,1H3,(H,21,22)/t14-,15+/m0/s1
InChIKeyOFGRTVDFQFQSIF-LSDHHAIUSA-N
MW317.38 g/mol
LogP2.20
Rot. Bonds6

About (3S,4S)-4-cyclopropyl-1-[2-(2-ethoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid

(3S,4S)-4-cyclopropyl-1-[2-(2-ethoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 70705222) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is (3S,4S)-4-cyclopropyl-1-[2-(2-ethoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-cyclopropyl-1-[2-(2-ethoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid
PubChem CID70705222
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name(3S,4S)-4-cyclopropyl-1-[2-(2-ethoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid
SMILESCCOc1ccccc1CC(=O)N1C[C@@H](C(=O)O)[C@H](C2CC2)C1
InChIInChI=1S/C18H23NO4/c1-2-23-16-6-4-3-5-13(16)9-17(20)19-10-14(12-7-8-12)15(11-19)18(21)22/h3-6,12,14-15H,2,7-11H2,1H3,(H,21,22)/t14-,15+/m0/s1
InChIKeyOFGRTVDFQFQSIF-LSDHHAIUSA-N
XLogP2.20
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-cyclopropyl-1-[2-(2-ethoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-cyclopropyl-1-[2-(2-ethoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid (CID 70705222) is (3S,4S)-4-cyclopropyl-1-[2-(2-ethoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-cyclopropyl-1-[2-(2-ethoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-cyclopropyl-1-[2-(2-ethoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid is CCOc1ccccc1CC(=O)N1C[C@@H](C(=O)O)[C@H](C2CC2)C1.
What is the InChIKey of (3S,4S)-4-cyclopropyl-1-[2-(2-ethoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is OFGRTVDFQFQSIF-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H23NO4/c1-2-23-16-6-4-3-5-13(16)9-17(20)19-10-14(12-7-8-12)15(11-19)18(21)22/h3-6,12,14-15H,2,7-11H2,1H3,(H,21,22)/t14-,15+/m0/s1.
What are the key properties of (3S,4S)-4-cyclopropyl-1-[2-(2-ethoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-cyclopropyl-1-[2-(2-ethoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 317.38 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-cyclopropyl-1-[2-(2-ethoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70705222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).