(2S,3S,4S)-3-(carboxymethyl)-4-[1-[3-(2-phenylethoxy)phenyl]ethenyl]pyrrolidine-2-carboxylic acid

C23H25NO5 — CID 10596851

IUPAC(2S,3S,4S)-3-(carboxymethyl)-4-[1-[3-(2-phenylethoxy)phenyl]ethenyl]pyrrolidine-2-carboxylic acid
SMILESC=C(c1cccc(OCCc2ccccc2)c1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIInChI=1S/C23H25NO5/c1-15(20-14-24-22(23(27)28)19(20)13-21(25)26)17-8-5-9-18(12-17)29-11-10-16-6-3-2-4-7-16/h2-9,12,19-20,22,24H,1,10-11,13-14H2,(H,25,26)(H,27,28)/t19-,20+,22-/m0/s1
InChIKeyIJXCCPJHVTWNTJ-VWPQPMDRSA-N
MW395.46 g/mol
LogP3.08
Rot. Bonds9

About (2S,3S,4S)-3-(carboxymethyl)-4-[1-[3-(2-phenylethoxy)phenyl]ethenyl]pyrrolidine-2-carboxylic acid

(2S,3S,4S)-3-(carboxymethyl)-4-[1-[3-(2-phenylethoxy)phenyl]ethenyl]pyrrolidine-2-carboxylic acid (PubChem CID 10596851) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is (2S,3S,4S)-3-(carboxymethyl)-4-[1-[3-(2-phenylethoxy)phenyl]ethenyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S)-3-(carboxymethyl)-4-[1-[3-(2-phenylethoxy)phenyl]ethenyl]pyrrolidine-2-carboxylic acid
PubChem CID10596851
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name(2S,3S,4S)-3-(carboxymethyl)-4-[1-[3-(2-phenylethoxy)phenyl]ethenyl]pyrrolidine-2-carboxylic acid
SMILESC=C(c1cccc(OCCc2ccccc2)c1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIInChI=1S/C23H25NO5/c1-15(20-14-24-22(23(27)28)19(20)13-21(25)26)17-8-5-9-18(12-17)29-11-10-16-6-3-2-4-7-16/h2-9,12,19-20,22,24H,1,10-11,13-14H2,(H,25,26)(H,27,28)/t19-,20+,22-/m0/s1
InChIKeyIJXCCPJHVTWNTJ-VWPQPMDRSA-N
XLogP3.08
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-3-(carboxymethyl)-4-[1-[3-(2-phenylethoxy)phenyl]ethenyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S,4S)-3-(carboxymethyl)-4-[1-[3-(2-phenylethoxy)phenyl]ethenyl]pyrrolidine-2-carboxylic acid (CID 10596851) is (2S,3S,4S)-3-(carboxymethyl)-4-[1-[3-(2-phenylethoxy)phenyl]ethenyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S)-3-(carboxymethyl)-4-[1-[3-(2-phenylethoxy)phenyl]ethenyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S)-3-(carboxymethyl)-4-[1-[3-(2-phenylethoxy)phenyl]ethenyl]pyrrolidine-2-carboxylic acid is C=C(c1cccc(OCCc2ccccc2)c1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O.
What is the InChIKey of (2S,3S,4S)-3-(carboxymethyl)-4-[1-[3-(2-phenylethoxy)phenyl]ethenyl]pyrrolidine-2-carboxylic acid?
The InChIKey is IJXCCPJHVTWNTJ-VWPQPMDRSA-N. The full InChI is InChI=1S/C23H25NO5/c1-15(20-14-24-22(23(27)28)19(20)13-21(25)26)17-8-5-9-18(12-17)29-11-10-16-6-3-2-4-7-16/h2-9,12,19-20,22,24H,1,10-11,13-14H2,(H,25,26)(H,27,28)/t19-,20+,22-/m0/s1.
What are the key properties of (2S,3S,4S)-3-(carboxymethyl)-4-[1-[3-(2-phenylethoxy)phenyl]ethenyl]pyrrolidine-2-carboxylic acid?
(2S,3S,4S)-3-(carboxymethyl)-4-[1-[3-(2-phenylethoxy)phenyl]ethenyl]pyrrolidine-2-carboxylic acid has a molecular weight of 395.46 g/mol, XLogP of 3.08, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-3-(carboxymethyl)-4-[1-[3-(2-phenylethoxy)phenyl]ethenyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10596851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).