(2R,3R,4R)-3-(carboxymethyl)-4-[1-(3-methoxyphenyl)ethenyl]pyrrolidine-2-carboxylic acid

C16H19NO5 — CID 102000334

IUPAC(2R,3R,4R)-3-(carboxymethyl)-4-[1-(3-methoxyphenyl)ethenyl]pyrrolidine-2-carboxylic acid
SMILESC=C(c1cccc(OC)c1)[C@@H]1CN[C@@H](C(=O)O)[C@@H]1CC(=O)O
InChIInChI=1S/C16H19NO5/c1-9(10-4-3-5-11(6-10)22-2)13-8-17-15(16(20)21)12(13)7-14(18)19/h3-6,12-13,15,17H,1,7-8H2,2H3,(H,18,19)(H,20,21)/t12-,13+,15-/m1/s1
InChIKeyQTCYRKXXKIAMSR-VNHYZAJKSA-N
MW305.33 g/mol
LogP1.47
Rot. Bonds6

About (2R,3R,4R)-3-(carboxymethyl)-4-[1-(3-methoxyphenyl)ethenyl]pyrrolidine-2-carboxylic acid

(2R,3R,4R)-3-(carboxymethyl)-4-[1-(3-methoxyphenyl)ethenyl]pyrrolidine-2-carboxylic acid (PubChem CID 102000334) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is (2R,3R,4R)-3-(carboxymethyl)-4-[1-(3-methoxyphenyl)ethenyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4R)-3-(carboxymethyl)-4-[1-(3-methoxyphenyl)ethenyl]pyrrolidine-2-carboxylic acid
PubChem CID102000334
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name(2R,3R,4R)-3-(carboxymethyl)-4-[1-(3-methoxyphenyl)ethenyl]pyrrolidine-2-carboxylic acid
SMILESC=C(c1cccc(OC)c1)[C@@H]1CN[C@@H](C(=O)O)[C@@H]1CC(=O)O
InChIInChI=1S/C16H19NO5/c1-9(10-4-3-5-11(6-10)22-2)13-8-17-15(16(20)21)12(13)7-14(18)19/h3-6,12-13,15,17H,1,7-8H2,2H3,(H,18,19)(H,20,21)/t12-,13+,15-/m1/s1
InChIKeyQTCYRKXXKIAMSR-VNHYZAJKSA-N
XLogP1.47
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-3-(carboxymethyl)-4-[1-(3-methoxyphenyl)ethenyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,3R,4R)-3-(carboxymethyl)-4-[1-(3-methoxyphenyl)ethenyl]pyrrolidine-2-carboxylic acid (CID 102000334) is (2R,3R,4R)-3-(carboxymethyl)-4-[1-(3-methoxyphenyl)ethenyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,3R,4R)-3-(carboxymethyl)-4-[1-(3-methoxyphenyl)ethenyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,3R,4R)-3-(carboxymethyl)-4-[1-(3-methoxyphenyl)ethenyl]pyrrolidine-2-carboxylic acid is C=C(c1cccc(OC)c1)[C@@H]1CN[C@@H](C(=O)O)[C@@H]1CC(=O)O.
What is the InChIKey of (2R,3R,4R)-3-(carboxymethyl)-4-[1-(3-methoxyphenyl)ethenyl]pyrrolidine-2-carboxylic acid?
The InChIKey is QTCYRKXXKIAMSR-VNHYZAJKSA-N. The full InChI is InChI=1S/C16H19NO5/c1-9(10-4-3-5-11(6-10)22-2)13-8-17-15(16(20)21)12(13)7-14(18)19/h3-6,12-13,15,17H,1,7-8H2,2H3,(H,18,19)(H,20,21)/t12-,13+,15-/m1/s1.
What are the key properties of (2R,3R,4R)-3-(carboxymethyl)-4-[1-(3-methoxyphenyl)ethenyl]pyrrolidine-2-carboxylic acid?
(2R,3R,4R)-3-(carboxymethyl)-4-[1-(3-methoxyphenyl)ethenyl]pyrrolidine-2-carboxylic acid has a molecular weight of 305.33 g/mol, XLogP of 1.47, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-3-(carboxymethyl)-4-[1-(3-methoxyphenyl)ethenyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102000334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).