(4R)-4-[3-carboxy-5-(methylcarbamoyl)phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C19H24N2O8 — CID 70944500

IUPAC(4R)-4-[3-carboxy-5-(methylcarbamoyl)phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCNC(=O)c1cc(O[C@@H]2CC(C(=O)O)N(C(=O)OC(C)(C)C)C2)cc(C(=O)O)c1
InChIInChI=1S/C19H24N2O8/c1-19(2,3)29-18(27)21-9-13(8-14(21)17(25)26)28-12-6-10(15(22)20-4)5-11(7-12)16(23)24/h5-7,13-14H,8-9H2,1-4H3,(H,20,22)(H,23,24)(H,25,26)/t13-,14?/m1/s1
InChIKeyPIBYQUXOIXENEO-KWCCSABGSA-N
MW408.41 g/mol
LogP1.59
Rot. Bonds5

About (4R)-4-[3-carboxy-5-(methylcarbamoyl)phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(4R)-4-[3-carboxy-5-(methylcarbamoyl)phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 70944500) has the molecular formula C19H24N2O8 and a molecular weight of 408.41 g/mol. Its IUPAC name is (4R)-4-[3-carboxy-5-(methylcarbamoyl)phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(4R)-4-[3-carboxy-5-(methylcarbamoyl)phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID70944500
Molecular FormulaC19H24N2O8
Molecular Weight408.41 g/mol
Exact Mass408.15
IUPAC Name(4R)-4-[3-carboxy-5-(methylcarbamoyl)phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCNC(=O)c1cc(O[C@@H]2CC(C(=O)O)N(C(=O)OC(C)(C)C)C2)cc(C(=O)O)c1
InChIInChI=1S/C19H24N2O8/c1-19(2,3)29-18(27)21-9-13(8-14(21)17(25)26)28-12-6-10(15(22)20-4)5-11(7-12)16(23)24/h5-7,13-14H,8-9H2,1-4H3,(H,20,22)(H,23,24)(H,25,26)/t13-,14?/m1/s1
InChIKeyPIBYQUXOIXENEO-KWCCSABGSA-N
XLogP1.59
TPSA142.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (4R)-4-[3-carboxy-5-(methylcarbamoyl)phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

1-O-tert-butyl 2-O-methyl (2S,4S)-4-[3-methoxycarbonyl-5-(methylcarbamoyl)phenoxy]pyrrolidine-1,2-dicarboxylate
CID 67262987
(2S,4S)-4-(4-chloro-3,5-dimethylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 26192643
(2R,4R)-4-(4-fluorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 98006168
(2S,4S)-4-(3-iodophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 26192613
4-(3-acetamidophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 53411413
(2S,4R)-4-(3-ethoxycarbonylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 98007063
(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-3-yloxypyrrolidine-2-carboxylic acid
CID 24902608
(2R,4R)-4-(4-ethoxycarbonylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 98006996
(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-propylphenoxy)pyrrolidine-2-carboxylic acid
CID 56831487
(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyrimidin-2-yloxypyrrolidine-2-carboxylic acid
CID 24902615
ethane;(2S,4S)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 171535084
1-O-tert-butyl 2-O-methyl (2R,4S)-4-phenoxypyrrolidine-1,2-dicarboxylate
CID 10639494

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-carboxy-5-(methylcarbamoyl)phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (4R)-4-[3-carboxy-5-(methylcarbamoyl)phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 70944500) is (4R)-4-[3-carboxy-5-(methylcarbamoyl)phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (4R)-4-[3-carboxy-5-(methylcarbamoyl)phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (4R)-4-[3-carboxy-5-(methylcarbamoyl)phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CNC(=O)c1cc(O[C@@H]2CC(C(=O)O)N(C(=O)OC(C)(C)C)C2)cc(C(=O)O)c1.
What is the InChIKey of (4R)-4-[3-carboxy-5-(methylcarbamoyl)phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is PIBYQUXOIXENEO-KWCCSABGSA-N. The full InChI is InChI=1S/C19H24N2O8/c1-19(2,3)29-18(27)21-9-13(8-14(21)17(25)26)28-12-6-10(15(22)20-4)5-11(7-12)16(23)24/h5-7,13-14H,8-9H2,1-4H3,(H,20,22)(H,23,24)(H,25,26)/t13-,14?/m1/s1.
What are the key properties of (4R)-4-[3-carboxy-5-(methylcarbamoyl)phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(4R)-4-[3-carboxy-5-(methylcarbamoyl)phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 408.41 g/mol, XLogP of 1.59, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[3-carboxy-5-(methylcarbamoyl)phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70944500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).