ethyl (3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-methylpyrrolidine-3-carboxylate

C20H34N4O2 — CID 121340239

IUPACethyl (3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-methylpyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CN(C)C[C@@H]1c1nnc(CCCC(C)(C)C)n1C1CC1
InChIInChI=1S/C20H34N4O2/c1-6-26-19(25)16-13-23(5)12-15(16)18-22-21-17(24(18)14-9-10-14)8-7-11-20(2,3)4/h14-16H,6-13H2,1-5H3/t15-,16-/m0/s1
InChIKeyOYTJCTXAEWRSCV-HOTGVXAUSA-N
MW362.52 g/mol
LogP3.19
Rot. Bonds7

About ethyl (3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-methylpyrrolidine-3-carboxylate

ethyl (3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-methylpyrrolidine-3-carboxylate (PubChem CID 121340239) has the molecular formula C20H34N4O2 and a molecular weight of 362.52 g/mol. Its IUPAC name is ethyl (3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-methylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-methylpyrrolidine-3-carboxylate
PubChem CID121340239
Molecular FormulaC20H34N4O2
Molecular Weight362.52 g/mol
Exact Mass362.27
IUPAC Nameethyl (3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-methylpyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CN(C)C[C@@H]1c1nnc(CCCC(C)(C)C)n1C1CC1
InChIInChI=1S/C20H34N4O2/c1-6-26-19(25)16-13-23(5)12-15(16)18-22-21-17(24(18)14-9-10-14)8-7-11-20(2,3)4/h14-16H,6-13H2,1-5H3/t15-,16-/m0/s1
InChIKeyOYTJCTXAEWRSCV-HOTGVXAUSA-N
XLogP3.19
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-methylpyrrolidine-3-carboxylate with MolForge

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Related Compounds

1-O-tert-butyl 3-O-ethyl (3R,4R)-4-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]pyrrolidine-1,3-dicarboxylate
CID 90130706
ethyl (3R,4R)-4-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-1-methylpyrrolidine-3-carboxylate
CID 121340224
(3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-methylpyrrolidine-3-carboxylic acid
CID 121340238
1-O-tert-butyl 4-O-ethyl (3R,4S)-3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]piperidine-1,4-dicarboxylate
CID 121340263
4-O-tert-butyl 1-O-ethyl 2-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]butanedioate
CID 121340271
Ethyl 2-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]acetate
CID 121340272
1-O-tert-butyl 3-O-ethyl (3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]pyrrolidine-1,3-dicarboxylate
CID 121345604
(3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 121345606
Ethyl 1-(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate
CID 79471623
Ethyl 1-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate
CID 79471726
Ethyl 2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-2-ethylbutanoate
CID 79472567
Ethyl 1-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)cyclopentane-1-carboxylate
CID 79472596

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-methylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-methylpyrrolidine-3-carboxylate (CID 121340239) is ethyl (3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-methylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-methylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-methylpyrrolidine-3-carboxylate is CCOC(=O)[C@H]1CN(C)C[C@@H]1c1nnc(CCCC(C)(C)C)n1C1CC1.
What is the InChIKey of ethyl (3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-methylpyrrolidine-3-carboxylate?
The InChIKey is OYTJCTXAEWRSCV-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H34N4O2/c1-6-26-19(25)16-13-23(5)12-15(16)18-22-21-17(24(18)14-9-10-14)8-7-11-20(2,3)4/h14-16H,6-13H2,1-5H3/t15-,16-/m0/s1.
What are the key properties of ethyl (3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-methylpyrrolidine-3-carboxylate?
ethyl (3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-methylpyrrolidine-3-carboxylate has a molecular weight of 362.52 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 121340239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).