(4R)-4-[3-carboxy-5-(methylcarbamoyl)phenoxy]pyrrolidine-2-carboxylic acid

C14H16N2O6 — CID 70944504

IUPAC(4R)-4-[3-carboxy-5-(methylcarbamoyl)phenoxy]pyrrolidine-2-carboxylic acid
SMILESCNC(=O)c1cc(O[C@H]2CNC(C(=O)O)C2)cc(C(=O)O)c1
InChIInChI=1S/C14H16N2O6/c1-15-12(17)7-2-8(13(18)19)4-9(3-7)22-10-5-11(14(20)21)16-6-10/h2-4,10-11,16H,5-6H2,1H3,(H,15,17)(H,18,19)(H,20,21)/t10-,11?/m1/s1
InChIKeyQAPOJWCYKLQEIP-NFJWQWPMSA-N
MW308.29 g/mol
LogP-0.06
Rot. Bonds5

About (4R)-4-[3-carboxy-5-(methylcarbamoyl)phenoxy]pyrrolidine-2-carboxylic acid

(4R)-4-[3-carboxy-5-(methylcarbamoyl)phenoxy]pyrrolidine-2-carboxylic acid (PubChem CID 70944504) has the molecular formula C14H16N2O6 and a molecular weight of 308.29 g/mol. Its IUPAC name is (4R)-4-[3-carboxy-5-(methylcarbamoyl)phenoxy]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(4R)-4-[3-carboxy-5-(methylcarbamoyl)phenoxy]pyrrolidine-2-carboxylic acid
PubChem CID70944504
Molecular FormulaC14H16N2O6
Molecular Weight308.29 g/mol
Exact Mass308.10
IUPAC Name(4R)-4-[3-carboxy-5-(methylcarbamoyl)phenoxy]pyrrolidine-2-carboxylic acid
SMILESCNC(=O)c1cc(O[C@H]2CNC(C(=O)O)C2)cc(C(=O)O)c1
InChIInChI=1S/C14H16N2O6/c1-15-12(17)7-2-8(13(18)19)4-9(3-7)22-10-5-11(14(20)21)16-6-10/h2-4,10-11,16H,5-6H2,1H3,(H,15,17)(H,18,19)(H,20,21)/t10-,11?/m1/s1
InChIKeyQAPOJWCYKLQEIP-NFJWQWPMSA-N
XLogP-0.06
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 5-0.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

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(2S,4S)-4-(3-carboxyphenoxy)pyrrolidine-2-carboxylic acid;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-carboxy-5-(methylcarbamoyl)phenoxy]pyrrolidine-2-carboxylic acid?
The IUPAC name of (4R)-4-[3-carboxy-5-(methylcarbamoyl)phenoxy]pyrrolidine-2-carboxylic acid (CID 70944504) is (4R)-4-[3-carboxy-5-(methylcarbamoyl)phenoxy]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (4R)-4-[3-carboxy-5-(methylcarbamoyl)phenoxy]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (4R)-4-[3-carboxy-5-(methylcarbamoyl)phenoxy]pyrrolidine-2-carboxylic acid is CNC(=O)c1cc(O[C@H]2CNC(C(=O)O)C2)cc(C(=O)O)c1.
What is the InChIKey of (4R)-4-[3-carboxy-5-(methylcarbamoyl)phenoxy]pyrrolidine-2-carboxylic acid?
The InChIKey is QAPOJWCYKLQEIP-NFJWQWPMSA-N. The full InChI is InChI=1S/C14H16N2O6/c1-15-12(17)7-2-8(13(18)19)4-9(3-7)22-10-5-11(14(20)21)16-6-10/h2-4,10-11,16H,5-6H2,1H3,(H,15,17)(H,18,19)(H,20,21)/t10-,11?/m1/s1.
What are the key properties of (4R)-4-[3-carboxy-5-(methylcarbamoyl)phenoxy]pyrrolidine-2-carboxylic acid?
(4R)-4-[3-carboxy-5-(methylcarbamoyl)phenoxy]pyrrolidine-2-carboxylic acid has a molecular weight of 308.29 g/mol, XLogP of -0.06, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[3-carboxy-5-(methylcarbamoyl)phenoxy]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70944504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).