methyl 1-[[(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methyl]-1,2,4-triazole-3-carboxylate

C17H22N4O2 — CID 95151652

IUPACmethyl 1-[[(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(CN2CCC[C@@H]2c2ccc(C)c(C)c2)n1
InChIInChI=1S/C17H22N4O2/c1-12-6-7-14(9-13(12)2)15-5-4-8-20(15)11-21-10-18-16(19-21)17(22)23-3/h6-7,9-10,15H,4-5,8,11H2,1-3H3/t15-/m1/s1
InChIKeyURKGNQKMWMFYEP-OAHLLOKOSA-N
MW314.39 g/mol
LogP2.48
Rot. Bonds4

About methyl 1-[[(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methyl]-1,2,4-triazole-3-carboxylate

methyl 1-[[(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methyl]-1,2,4-triazole-3-carboxylate (PubChem CID 95151652) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is methyl 1-[[(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methyl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methyl]-1,2,4-triazole-3-carboxylate
PubChem CID95151652
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Namemethyl 1-[[(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(CN2CCC[C@@H]2c2ccc(C)c(C)c2)n1
InChIInChI=1S/C17H22N4O2/c1-12-6-7-14(9-13(12)2)15-5-4-8-20(15)11-21-10-18-16(19-21)17(22)23-3/h6-7,9-10,15H,4-5,8,11H2,1-3H3/t15-/m1/s1
InChIKeyURKGNQKMWMFYEP-OAHLLOKOSA-N
XLogP2.48
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 1-[[(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methyl]-1,2,4-triazole-3-carboxylate with MolForge

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Related Compounds

methyl 1-[[(2R)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,2,4-triazole-3-carboxylate
CID 94810663
methyl N-[2-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 95274537
methyl 1-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,2,4-triazole-3-carboxylate
CID 78925246
1-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one
CID 94824254
3-amino-1-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]propan-1-one
CID 124509659
N-(5-chloro-2,4-dimethoxyphenyl)-2-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]acetamide
CID 55839490
3-[[(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole
CID 95584318
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 8831486
methyl 1-[(1-hydroxy-4-methylcyclohexyl)methyl]-1,2,4-triazole-3-carboxylate
CID 75432763
N-methyl-2-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]acetamide
CID 124952288
N-(2-methoxy-5-methylphenyl)-2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]acetamide
CID 51172175
2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-(4-imidazol-1-ylphenyl)acetamide
CID 46980936

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methyl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 1-[[(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methyl]-1,2,4-triazole-3-carboxylate (CID 95151652) is methyl 1-[[(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methyl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 1-[[(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methyl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 1-[[(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methyl]-1,2,4-triazole-3-carboxylate is COC(=O)c1ncn(CN2CCC[C@@H]2c2ccc(C)c(C)c2)n1.
What is the InChIKey of methyl 1-[[(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methyl]-1,2,4-triazole-3-carboxylate?
The InChIKey is URKGNQKMWMFYEP-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-12-6-7-14(9-13(12)2)15-5-4-8-20(15)11-21-10-18-16(19-21)17(22)23-3/h6-7,9-10,15H,4-5,8,11H2,1-3H3/t15-/m1/s1.
What are the key properties of methyl 1-[[(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methyl]-1,2,4-triazole-3-carboxylate?
methyl 1-[[(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methyl]-1,2,4-triazole-3-carboxylate has a molecular weight of 314.39 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methyl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 95151652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).