(3S,4R)-1-[[1-(2-carboxyethyl)pyrazol-4-yl]methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

C19H23N3O4 — CID 70759668

IUPAC(3S,4R)-1-[[1-(2-carboxyethyl)pyrazol-4-yl]methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccccc1[C@@H]1CN(Cc2cnn(CCC(=O)O)c2)C[C@H]1C(=O)O
InChIInChI=1S/C19H23N3O4/c1-13-4-2-3-5-15(13)16-11-21(12-17(16)19(25)26)9-14-8-20-22(10-14)7-6-18(23)24/h2-5,8,10,16-17H,6-7,9,11-12H2,1H3,(H,23,24)(H,25,26)/t16-,17+/m0/s1
InChIKeyNLPSYXYNTCTARS-DLBZAZTESA-N
MW357.41 g/mol
LogP1.97
Rot. Bonds7

About (3S,4R)-1-[[1-(2-carboxyethyl)pyrazol-4-yl]methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

(3S,4R)-1-[[1-(2-carboxyethyl)pyrazol-4-yl]methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 70759668) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is (3S,4R)-1-[[1-(2-carboxyethyl)pyrazol-4-yl]methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-[[1-(2-carboxyethyl)pyrazol-4-yl]methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
PubChem CID70759668
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name(3S,4R)-1-[[1-(2-carboxyethyl)pyrazol-4-yl]methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccccc1[C@@H]1CN(Cc2cnn(CCC(=O)O)c2)C[C@H]1C(=O)O
InChIInChI=1S/C19H23N3O4/c1-13-4-2-3-5-15(13)16-11-21(12-17(16)19(25)26)9-14-8-20-22(10-14)7-6-18(23)24/h2-5,8,10,16-17H,6-7,9,11-12H2,1H3,(H,23,24)(H,25,26)/t16-,17+/m0/s1
InChIKeyNLPSYXYNTCTARS-DLBZAZTESA-N
XLogP1.97
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[[1-(2-carboxyethyl)pyrazol-4-yl]methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-[[1-(2-carboxyethyl)pyrazol-4-yl]methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid (CID 70759668) is (3S,4R)-1-[[1-(2-carboxyethyl)pyrazol-4-yl]methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-[[1-(2-carboxyethyl)pyrazol-4-yl]methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-[[1-(2-carboxyethyl)pyrazol-4-yl]methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid is Cc1ccccc1[C@@H]1CN(Cc2cnn(CCC(=O)O)c2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4R)-1-[[1-(2-carboxyethyl)pyrazol-4-yl]methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is NLPSYXYNTCTARS-DLBZAZTESA-N. The full InChI is InChI=1S/C19H23N3O4/c1-13-4-2-3-5-15(13)16-11-21(12-17(16)19(25)26)9-14-8-20-22(10-14)7-6-18(23)24/h2-5,8,10,16-17H,6-7,9,11-12H2,1H3,(H,23,24)(H,25,26)/t16-,17+/m0/s1.
What are the key properties of (3S,4R)-1-[[1-(2-carboxyethyl)pyrazol-4-yl]methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-1-[[1-(2-carboxyethyl)pyrazol-4-yl]methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 357.41 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[[1-(2-carboxyethyl)pyrazol-4-yl]methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70759668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).