(3R,4S)-4-(3-methylphenyl)-1-[(1-methyl-4-propan-2-ylpyrazol-5-yl)methyl]pyrrolidine-3-carboxylic acid

C20H27N3O2 — CID 166268360

IUPAC(3R,4S)-4-(3-methylphenyl)-1-[(1-methyl-4-propan-2-ylpyrazol-5-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESCc1cccc([C@H]2CN(Cc3c(C(C)C)cnn3C)C[C@@H]2C(=O)O)c1
InChIInChI=1S/C20H27N3O2/c1-13(2)16-9-21-22(4)19(16)12-23-10-17(18(11-23)20(24)25)15-7-5-6-14(3)8-15/h5-9,13,17-18H,10-12H2,1-4H3,(H,24,25)/t17-,18+/m1/s1
InChIKeyFYZWPDCDGUYXMP-MSOLQXFVSA-N
MW341.46 g/mol
LogP3.15
Rot. Bonds5

About (3R,4S)-4-(3-methylphenyl)-1-[(1-methyl-4-propan-2-ylpyrazol-5-yl)methyl]pyrrolidine-3-carboxylic acid

(3R,4S)-4-(3-methylphenyl)-1-[(1-methyl-4-propan-2-ylpyrazol-5-yl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 166268360) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is (3R,4S)-4-(3-methylphenyl)-1-[(1-methyl-4-propan-2-ylpyrazol-5-yl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-(3-methylphenyl)-1-[(1-methyl-4-propan-2-ylpyrazol-5-yl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID166268360
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name(3R,4S)-4-(3-methylphenyl)-1-[(1-methyl-4-propan-2-ylpyrazol-5-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESCc1cccc([C@H]2CN(Cc3c(C(C)C)cnn3C)C[C@@H]2C(=O)O)c1
InChIInChI=1S/C20H27N3O2/c1-13(2)16-9-21-22(4)19(16)12-23-10-17(18(11-23)20(24)25)15-7-5-6-14(3)8-15/h5-9,13,17-18H,10-12H2,1-4H3,(H,24,25)/t17-,18+/m1/s1
InChIKeyFYZWPDCDGUYXMP-MSOLQXFVSA-N
XLogP3.15
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(3-methylphenyl)-1-[(1-methyl-4-propan-2-ylpyrazol-5-yl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-(3-methylphenyl)-1-[(1-methyl-4-propan-2-ylpyrazol-5-yl)methyl]pyrrolidine-3-carboxylic acid (CID 166268360) is (3R,4S)-4-(3-methylphenyl)-1-[(1-methyl-4-propan-2-ylpyrazol-5-yl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-(3-methylphenyl)-1-[(1-methyl-4-propan-2-ylpyrazol-5-yl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-(3-methylphenyl)-1-[(1-methyl-4-propan-2-ylpyrazol-5-yl)methyl]pyrrolidine-3-carboxylic acid is Cc1cccc([C@H]2CN(Cc3c(C(C)C)cnn3C)C[C@@H]2C(=O)O)c1.
What is the InChIKey of (3R,4S)-4-(3-methylphenyl)-1-[(1-methyl-4-propan-2-ylpyrazol-5-yl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is FYZWPDCDGUYXMP-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-13(2)16-9-21-22(4)19(16)12-23-10-17(18(11-23)20(24)25)15-7-5-6-14(3)8-15/h5-9,13,17-18H,10-12H2,1-4H3,(H,24,25)/t17-,18+/m1/s1.
What are the key properties of (3R,4S)-4-(3-methylphenyl)-1-[(1-methyl-4-propan-2-ylpyrazol-5-yl)methyl]pyrrolidine-3-carboxylic acid?
(3R,4S)-4-(3-methylphenyl)-1-[(1-methyl-4-propan-2-ylpyrazol-5-yl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 341.46 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(3-methylphenyl)-1-[(1-methyl-4-propan-2-ylpyrazol-5-yl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 166268360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).