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

C18H30N4O2 — CID 121340224

IUPACethyl (3R,4R)-4-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-1-methylpyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CN(C)C[C@@H]1c1nnc(CCC(C)C)n1C1CC1
InChIInChI=1S/C18H30N4O2/c1-5-24-18(23)15-11-21(4)10-14(15)17-20-19-16(9-6-12(2)3)22(17)13-7-8-13/h12-15H,5-11H2,1-4H3/t14-,15-/m0/s1
InChIKeyAKEROZVGTUPVCK-GJZGRUSLSA-N
MW334.46 g/mol
LogP2.41
Rot. Bonds7

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

ethyl (3R,4R)-4-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-1-methylpyrrolidine-3-carboxylate (PubChem CID 121340224) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is ethyl (3R,4R)-4-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-1-methylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4R)-4-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-1-methylpyrrolidine-3-carboxylate
PubChem CID121340224
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Nameethyl (3R,4R)-4-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-1-methylpyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CN(C)C[C@@H]1c1nnc(CCC(C)C)n1C1CC1
InChIInChI=1S/C18H30N4O2/c1-5-24-18(23)15-11-21(4)10-14(15)17-20-19-16(9-6-12(2)3)22(17)13-7-8-13/h12-15H,5-11H2,1-4H3/t14-,15-/m0/s1
InChIKeyAKEROZVGTUPVCK-GJZGRUSLSA-N
XLogP2.41
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

ethyl 3-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate
CID 57907459
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 3-[4-cyclopropyl-5-(3-oxobutyl)-1,2,4-triazol-3-yl]propanoate
CID 90130861
(3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-methylpyrrolidine-3-carboxylic acid
CID 121340238
ethyl (3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-methylpyrrolidine-3-carboxylate
CID 121340239
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
Ethyl 2-(4-cyclopentyl-1,2,4-triazol-3-yl)-3-methylbutanoate
CID 79471190
Ethyl 2-(4-cyclopropyl-1,2,4-triazol-3-yl)pentanoate
CID 79471271
Ethyl 1-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate
CID 79471415
Ethyl 2-(4-cyclopropyl-1,2,4-triazol-3-yl)-3-methylbutanoate
CID 79471555

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R)-4-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-1-methylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3R,4R)-4-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-1-methylpyrrolidine-3-carboxylate (CID 121340224) is ethyl (3R,4R)-4-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-1-methylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3R,4R)-4-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-1-methylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3R,4R)-4-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-1-methylpyrrolidine-3-carboxylate is CCOC(=O)[C@H]1CN(C)C[C@@H]1c1nnc(CCC(C)C)n1C1CC1.
What is the InChIKey of ethyl (3R,4R)-4-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-1-methylpyrrolidine-3-carboxylate?
The InChIKey is AKEROZVGTUPVCK-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H30N4O2/c1-5-24-18(23)15-11-21(4)10-14(15)17-20-19-16(9-6-12(2)3)22(17)13-7-8-13/h12-15H,5-11H2,1-4H3/t14-,15-/m0/s1.
What are the key properties of ethyl (3R,4R)-4-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-1-methylpyrrolidine-3-carboxylate?
ethyl (3R,4R)-4-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-1-methylpyrrolidine-3-carboxylate has a molecular weight of 334.46 g/mol, XLogP of 2.41, 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-(3-methylbutyl)-1,2,4-triazol-3-yl]-1-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 121340224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).