methyl (3R)-3-[(3-methyl-4-pyrazolidin-4-ylbenzoyl)amino]-3-phenylpropanoate

C21H25N3O3 — CID 131636012

IUPACmethyl (3R)-3-[(3-methyl-4-pyrazolidin-4-ylbenzoyl)amino]-3-phenylpropanoate
SMILESCOC(=O)C[C@@H](NC(=O)c1ccc(C2CNNC2)c(C)c1)c1ccccc1
InChIInChI=1S/C21H25N3O3/c1-14-10-16(8-9-18(14)17-12-22-23-13-17)21(26)24-19(11-20(25)27-2)15-6-4-3-5-7-15/h3-10,17,19,22-23H,11-13H2,1-2H3,(H,24,26)/t19-/m1/s1
InChIKeyCKSJLJZOGVZJGS-LJQANCHMSA-N
MW367.45 g/mol
LogP2.22
Rot. Bonds6

About methyl (3R)-3-[(3-methyl-4-pyrazolidin-4-ylbenzoyl)amino]-3-phenylpropanoate

methyl (3R)-3-[(3-methyl-4-pyrazolidin-4-ylbenzoyl)amino]-3-phenylpropanoate (PubChem CID 131636012) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is methyl (3R)-3-[(3-methyl-4-pyrazolidin-4-ylbenzoyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[(3-methyl-4-pyrazolidin-4-ylbenzoyl)amino]-3-phenylpropanoate
PubChem CID131636012
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Namemethyl (3R)-3-[(3-methyl-4-pyrazolidin-4-ylbenzoyl)amino]-3-phenylpropanoate
SMILESCOC(=O)C[C@@H](NC(=O)c1ccc(C2CNNC2)c(C)c1)c1ccccc1
InChIInChI=1S/C21H25N3O3/c1-14-10-16(8-9-18(14)17-12-22-23-13-17)21(26)24-19(11-20(25)27-2)15-6-4-3-5-7-15/h3-10,17,19,22-23H,11-13H2,1-2H3,(H,24,26)/t19-/m1/s1
InChIKeyCKSJLJZOGVZJGS-LJQANCHMSA-N
XLogP2.22
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(4-methylphenyl)-3-{[(3-oxo-2-propyl-2,3-dihydro-1H-isoindol-4-yl)carbonyl]amino}propanoate
CID 16193625
N-cyclopropyl-4'-(hydrazinocarbonyl)-6-methyl-1,1'-biphenyl-3-carboxamide
CID 11438287
Ethyl 2-[[4-[(2-methylphenyl)methylcarbamoyl]phenyl]methyl]butanoate
CID 127040017
N-[(1R)-1-(4-fluorophenyl)ethyl]-3-methyl-4-pyrazolidin-4-ylbenzamide
CID 131636008
2,5-difluoro-N-[(1R)-1-phenylethyl]-4-pyrazolidin-4-ylbenzamide
CID 131636031
3-cyano-N-[(1R)-1-(4-fluorophenyl)ethyl]-4-pyrazolidin-4-ylbenzamide
CID 131636037
N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-3-methyl-4-pyrazolidin-4-ylbenzamide
CID 131636041
N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-4-pyrazolidin-4-yl-3-(trifluoromethyl)benzamide
CID 131636046
N-[1-(2-fluorophenyl)ethyl]-3-formyl-4-pyrazolidin-4-ylbenzamide
CID 131636101
3-(difluoromethyl)-N-[1-(2-fluorophenyl)ethyl]-4-pyrazolidin-4-ylbenzamide
CID 131636111
3-(difluoromethyl)-N-[(1R)-1-(2-fluorophenyl)ethyl]-4-pyrazolidin-4-ylbenzamide
CID 131636112
3-(difluoromethyl)-N-[(1S)-1-(2-fluorophenyl)ethyl]-4-pyrazolidin-4-ylbenzamide
CID 131636113

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[(3-methyl-4-pyrazolidin-4-ylbenzoyl)amino]-3-phenylpropanoate?
The IUPAC name of methyl (3R)-3-[(3-methyl-4-pyrazolidin-4-ylbenzoyl)amino]-3-phenylpropanoate (CID 131636012) is methyl (3R)-3-[(3-methyl-4-pyrazolidin-4-ylbenzoyl)amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (3R)-3-[(3-methyl-4-pyrazolidin-4-ylbenzoyl)amino]-3-phenylpropanoate?
The canonical SMILES for methyl (3R)-3-[(3-methyl-4-pyrazolidin-4-ylbenzoyl)amino]-3-phenylpropanoate is COC(=O)C[C@@H](NC(=O)c1ccc(C2CNNC2)c(C)c1)c1ccccc1.
What is the InChIKey of methyl (3R)-3-[(3-methyl-4-pyrazolidin-4-ylbenzoyl)amino]-3-phenylpropanoate?
The InChIKey is CKSJLJZOGVZJGS-LJQANCHMSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-14-10-16(8-9-18(14)17-12-22-23-13-17)21(26)24-19(11-20(25)27-2)15-6-4-3-5-7-15/h3-10,17,19,22-23H,11-13H2,1-2H3,(H,24,26)/t19-/m1/s1.
What are the key properties of methyl (3R)-3-[(3-methyl-4-pyrazolidin-4-ylbenzoyl)amino]-3-phenylpropanoate?
methyl (3R)-3-[(3-methyl-4-pyrazolidin-4-ylbenzoyl)amino]-3-phenylpropanoate has a molecular weight of 367.45 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[(3-methyl-4-pyrazolidin-4-ylbenzoyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 131636012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).