(2S,3S,4R)-3-(carboxymethyl)-4-[1-(4-prop-1-en-2-ylphenyl)ethenyl]pyrrolidine-2-carboxylic acid

C18H21NO4 — CID 10543350

IUPAC(2S,3S,4R)-3-(carboxymethyl)-4-[1-(4-prop-1-en-2-ylphenyl)ethenyl]pyrrolidine-2-carboxylic acid
SMILESC=C(C)c1ccc(C(=C)[C@@H]2CN[C@H](C(=O)O)[C@H]2CC(=O)O)cc1
InChIInChI=1S/C18H21NO4/c1-10(2)12-4-6-13(7-5-12)11(3)15-9-19-17(18(22)23)14(15)8-16(20)21/h4-7,14-15,17,19H,1,3,8-9H2,2H3,(H,20,21)(H,22,23)/t14-,15-,17-/m0/s1
InChIKeyZMTFGJYYASDXLJ-ZOBUZTSGSA-N
MW315.37 g/mol
LogP2.50
Rot. Bonds6

About (2S,3S,4R)-3-(carboxymethyl)-4-[1-(4-prop-1-en-2-ylphenyl)ethenyl]pyrrolidine-2-carboxylic acid

(2S,3S,4R)-3-(carboxymethyl)-4-[1-(4-prop-1-en-2-ylphenyl)ethenyl]pyrrolidine-2-carboxylic acid (PubChem CID 10543350) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is (2S,3S,4R)-3-(carboxymethyl)-4-[1-(4-prop-1-en-2-ylphenyl)ethenyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R)-3-(carboxymethyl)-4-[1-(4-prop-1-en-2-ylphenyl)ethenyl]pyrrolidine-2-carboxylic acid
PubChem CID10543350
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name(2S,3S,4R)-3-(carboxymethyl)-4-[1-(4-prop-1-en-2-ylphenyl)ethenyl]pyrrolidine-2-carboxylic acid
SMILESC=C(C)c1ccc(C(=C)[C@@H]2CN[C@H](C(=O)O)[C@H]2CC(=O)O)cc1
InChIInChI=1S/C18H21NO4/c1-10(2)12-4-6-13(7-5-12)11(3)15-9-19-17(18(22)23)14(15)8-16(20)21/h4-7,14-15,17,19H,1,3,8-9H2,2H3,(H,20,21)(H,22,23)/t14-,15-,17-/m0/s1
InChIKeyZMTFGJYYASDXLJ-ZOBUZTSGSA-N
XLogP2.50
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-3-(carboxymethyl)-4-[1-(4-prop-1-en-2-ylphenyl)ethenyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S,4R)-3-(carboxymethyl)-4-[1-(4-prop-1-en-2-ylphenyl)ethenyl]pyrrolidine-2-carboxylic acid (CID 10543350) is (2S,3S,4R)-3-(carboxymethyl)-4-[1-(4-prop-1-en-2-ylphenyl)ethenyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4R)-3-(carboxymethyl)-4-[1-(4-prop-1-en-2-ylphenyl)ethenyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,4R)-3-(carboxymethyl)-4-[1-(4-prop-1-en-2-ylphenyl)ethenyl]pyrrolidine-2-carboxylic acid is C=C(C)c1ccc(C(=C)[C@@H]2CN[C@H](C(=O)O)[C@H]2CC(=O)O)cc1.
What is the InChIKey of (2S,3S,4R)-3-(carboxymethyl)-4-[1-(4-prop-1-en-2-ylphenyl)ethenyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZMTFGJYYASDXLJ-ZOBUZTSGSA-N. The full InChI is InChI=1S/C18H21NO4/c1-10(2)12-4-6-13(7-5-12)11(3)15-9-19-17(18(22)23)14(15)8-16(20)21/h4-7,14-15,17,19H,1,3,8-9H2,2H3,(H,20,21)(H,22,23)/t14-,15-,17-/m0/s1.
What are the key properties of (2S,3S,4R)-3-(carboxymethyl)-4-[1-(4-prop-1-en-2-ylphenyl)ethenyl]pyrrolidine-2-carboxylic acid?
(2S,3S,4R)-3-(carboxymethyl)-4-[1-(4-prop-1-en-2-ylphenyl)ethenyl]pyrrolidine-2-carboxylic acid has a molecular weight of 315.37 g/mol, XLogP of 2.50, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-3-(carboxymethyl)-4-[1-(4-prop-1-en-2-ylphenyl)ethenyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10543350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).