methyl (2S,4S)-1-(2-methylpropyl)-4-[(4-pyrazol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate

C20H26N4O3 — CID 118757324

IUPACmethyl (2S,4S)-1-(2-methylpropyl)-4-[(4-pyrazol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)c2ccc(-n3cccn3)cc2)CN1CC(C)C
InChIInChI=1S/C20H26N4O3/c1-14(2)12-23-13-16(11-18(23)20(26)27-3)22-19(25)15-5-7-17(8-6-15)24-10-4-9-21-24/h4-10,14,16,18H,11-13H2,1-3H3,(H,22,25)/t16-,18-/m0/s1
InChIKeySRAODJSUMDBAIH-WMZOPIPTSA-N
MW370.45 g/mol
LogP1.87
Rot. Bonds6

About methyl (2S,4S)-1-(2-methylpropyl)-4-[(4-pyrazol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate

methyl (2S,4S)-1-(2-methylpropyl)-4-[(4-pyrazol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate (PubChem CID 118757324) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is methyl (2S,4S)-1-(2-methylpropyl)-4-[(4-pyrazol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-1-(2-methylpropyl)-4-[(4-pyrazol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate
PubChem CID118757324
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Namemethyl (2S,4S)-1-(2-methylpropyl)-4-[(4-pyrazol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)c2ccc(-n3cccn3)cc2)CN1CC(C)C
InChIInChI=1S/C20H26N4O3/c1-14(2)12-23-13-16(11-18(23)20(26)27-3)22-19(25)15-5-7-17(8-6-15)24-10-4-9-21-24/h4-10,14,16,18H,11-13H2,1-3H3,(H,22,25)/t16-,18-/m0/s1
InChIKeySRAODJSUMDBAIH-WMZOPIPTSA-N
XLogP1.87
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S,4R)-4-[(4-pyrazol-1-ylbenzoyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
CID 26348561
methyl (2S,4S)-1-(naphthalen-2-ylmethyl)-4-[(4-pyrazol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate
CID 42452004
methyl (2S,4R)-4-[(2-chloro-5-pyrazol-1-ylbenzoyl)amino]-1-methylpyrrolidine-2-carboxylate
CID 50956226
methyl (2S,4R)-1-benzyl-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate
CID 118756224
methyl (2S,4R)-1-[(2,4-dimethylphenyl)methyl]-4-[(2-pyrazol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate
CID 42451472
methyl (2S,4R)-1-[(2,5-dimethylphenyl)methyl]-4-[(2-pyrazol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate
CID 42465640
N-[(2R)-1-methoxypropan-2-yl]-4-pyrazol-1-ylbenzamide
CID 94065165
methyl (2S,4R)-1-[(2-ethoxyphenyl)methyl]-4-[(4-fluorobenzoyl)amino]pyrrolidine-2-carboxylate
CID 42501369
N-cyclopropyl-4-[[methyl-[2-(4-pyrazol-1-ylphenyl)acetyl]amino]methyl]benzamide
CID 46485261
tert-butyl 3-[(4-pyrazol-1-ylbenzoyl)amino]pyrrolidine-1-carboxylate
CID 68737369
N-(1-hydroxypropan-2-yl)-4-pyrazol-1-ylbenzamide
CID 43418766
methyl (2S,4R)-1-methyl-4-[[4-(1H-pyrazol-5-yl)benzoyl]amino]pyrrolidine-2-carboxylate
CID 50969312

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-1-(2-methylpropyl)-4-[(4-pyrazol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-1-(2-methylpropyl)-4-[(4-pyrazol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate (CID 118757324) is methyl (2S,4S)-1-(2-methylpropyl)-4-[(4-pyrazol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-1-(2-methylpropyl)-4-[(4-pyrazol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-1-(2-methylpropyl)-4-[(4-pyrazol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](NC(=O)c2ccc(-n3cccn3)cc2)CN1CC(C)C.
What is the InChIKey of methyl (2S,4S)-1-(2-methylpropyl)-4-[(4-pyrazol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate?
The InChIKey is SRAODJSUMDBAIH-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-14(2)12-23-13-16(11-18(23)20(26)27-3)22-19(25)15-5-7-17(8-6-15)24-10-4-9-21-24/h4-10,14,16,18H,11-13H2,1-3H3,(H,22,25)/t16-,18-/m0/s1.
What are the key properties of methyl (2S,4S)-1-(2-methylpropyl)-4-[(4-pyrazol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate?
methyl (2S,4S)-1-(2-methylpropyl)-4-[(4-pyrazol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate has a molecular weight of 370.45 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-1-(2-methylpropyl)-4-[(4-pyrazol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate is sourced from PubChem (CID 118757324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).