methyl (2S,4R)-1-methyl-4-[[4-(1H-pyrazol-5-yl)benzoyl]amino]pyrrolidine-2-carboxylate

C17H20N4O3 — CID 50969312

IUPACmethyl (2S,4R)-1-methyl-4-[[4-(1H-pyrazol-5-yl)benzoyl]amino]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(-c3ccn[nH]3)cc2)CN1C
InChIInChI=1S/C17H20N4O3/c1-21-10-13(9-15(21)17(23)24-2)19-16(22)12-5-3-11(4-6-12)14-7-8-18-20-14/h3-8,13,15H,9-10H2,1-2H3,(H,18,20)(H,19,22)/t13-,15+/m1/s1
InChIKeyDOPJKLKFTHYGKQ-HIFRSBDPSA-N
MW328.37 g/mol
LogP1.05
Rot. Bonds4

About methyl (2S,4R)-1-methyl-4-[[4-(1H-pyrazol-5-yl)benzoyl]amino]pyrrolidine-2-carboxylate

methyl (2S,4R)-1-methyl-4-[[4-(1H-pyrazol-5-yl)benzoyl]amino]pyrrolidine-2-carboxylate (PubChem CID 50969312) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is methyl (2S,4R)-1-methyl-4-[[4-(1H-pyrazol-5-yl)benzoyl]amino]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-methyl-4-[[4-(1H-pyrazol-5-yl)benzoyl]amino]pyrrolidine-2-carboxylate
PubChem CID50969312
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Namemethyl (2S,4R)-1-methyl-4-[[4-(1H-pyrazol-5-yl)benzoyl]amino]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(-c3ccn[nH]3)cc2)CN1C
InChIInChI=1S/C17H20N4O3/c1-21-10-13(9-15(21)17(23)24-2)19-16(22)12-5-3-11(4-6-12)14-7-8-18-20-14/h3-8,13,15H,9-10H2,1-2H3,(H,18,20)(H,19,22)/t13-,15+/m1/s1
InChIKeyDOPJKLKFTHYGKQ-HIFRSBDPSA-N
XLogP1.05
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2S,4R)-1-methyl-4-[[4-(1H-pyrazol-5-yl)benzoyl]amino]pyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S,4S)-1-methyl-4-(1H-1,2,4-triazole-5-carbonylamino)pyrrolidine-2-carboxylate
CID 50972787
methyl (2S,4S)-4-[(2-methoxypyrimidine-5-carbonyl)amino]-1-methylpyrrolidine-2-carboxylate
CID 50951180
methyl (2S,4S)-1-methyl-4-[(4-methyl-3-pyrrol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate
CID 50984598
methyl (2S,4R)-4-[(2,5-dimethylphenyl)carbamoylamino]-1-methylpyrrolidine-2-carboxylate
CID 50976126
methyl (2S,4R)-4-[(2-chloro-5-pyrazol-1-ylbenzoyl)amino]-1-methylpyrrolidine-2-carboxylate
CID 50956226
methyl (2S,4R)-1-methyl-4-[(3-oxo-4H-quinoxaline-2-carbonyl)amino]pyrrolidine-2-carboxylate
CID 50952721
methyl (2S,4R)-1-cyclooctyl-4-[(4-fluorobenzoyl)amino]pyrrolidine-2-carboxylate
CID 42274992
1-O-tert-butyl 2-O-methyl (2S,4S)-4-benzamidopyrrolidine-1,2-dicarboxylate;ethane
CID 143708542
methyl (2S,4S)-1-(2-methylpropyl)-4-[(4-pyrazol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate
CID 118757324
methyl (2S,4R)-1-benzyl-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate
CID 118756224
methyl 1-methyl-4-[[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]amino]pyrrolidine-2-carboxylate
CID 75589541
methyl (2S,4S)-1-acetyl-4-[(4-formamidobenzoyl)amino]pyrrolidine-2-carboxylate
CID 139261912

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-methyl-4-[[4-(1H-pyrazol-5-yl)benzoyl]amino]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-methyl-4-[[4-(1H-pyrazol-5-yl)benzoyl]amino]pyrrolidine-2-carboxylate (CID 50969312) is methyl (2S,4R)-1-methyl-4-[[4-(1H-pyrazol-5-yl)benzoyl]amino]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-methyl-4-[[4-(1H-pyrazol-5-yl)benzoyl]amino]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-methyl-4-[[4-(1H-pyrazol-5-yl)benzoyl]amino]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(-c3ccn[nH]3)cc2)CN1C.
What is the InChIKey of methyl (2S,4R)-1-methyl-4-[[4-(1H-pyrazol-5-yl)benzoyl]amino]pyrrolidine-2-carboxylate?
The InChIKey is DOPJKLKFTHYGKQ-HIFRSBDPSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-21-10-13(9-15(21)17(23)24-2)19-16(22)12-5-3-11(4-6-12)14-7-8-18-20-14/h3-8,13,15H,9-10H2,1-2H3,(H,18,20)(H,19,22)/t13-,15+/m1/s1.
What are the key properties of methyl (2S,4R)-1-methyl-4-[[4-(1H-pyrazol-5-yl)benzoyl]amino]pyrrolidine-2-carboxylate?
methyl (2S,4R)-1-methyl-4-[[4-(1H-pyrazol-5-yl)benzoyl]amino]pyrrolidine-2-carboxylate has a molecular weight of 328.37 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-methyl-4-[[4-(1H-pyrazol-5-yl)benzoyl]amino]pyrrolidine-2-carboxylate is sourced from PubChem (CID 50969312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).