(1-benzyl-5-oxopyrrolidin-3-yl)methyl 1-(3-chlorophenyl)-5-methyltriazole-4-carboxylate

C22H21ClN4O3 — CID 172880568

IUPAC(1-benzyl-5-oxopyrrolidin-3-yl)methyl 1-(3-chlorophenyl)-5-methyltriazole-4-carboxylate
SMILESCc1c(C(=O)OCC2CC(=O)N(Cc3ccccc3)C2)nnn1-c1cccc(Cl)c1
InChIInChI=1S/C22H21ClN4O3/c1-15-21(24-25-27(15)19-9-5-8-18(23)11-19)22(29)30-14-17-10-20(28)26(13-17)12-16-6-3-2-4-7-16/h2-9,11,17H,10,12-14H2,1H3
InChIKeyAIAMRJCJKHNZSJ-UHFFFAOYSA-N
MW424.89 g/mol
LogP3.43
Rot. Bonds6

About (1-benzyl-5-oxopyrrolidin-3-yl)methyl 1-(3-chlorophenyl)-5-methyltriazole-4-carboxylate

(1-benzyl-5-oxopyrrolidin-3-yl)methyl 1-(3-chlorophenyl)-5-methyltriazole-4-carboxylate (PubChem CID 172880568) has the molecular formula C22H21ClN4O3 and a molecular weight of 424.89 g/mol. Its IUPAC name is (1-benzyl-5-oxopyrrolidin-3-yl)methyl 1-(3-chlorophenyl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Name(1-benzyl-5-oxopyrrolidin-3-yl)methyl 1-(3-chlorophenyl)-5-methyltriazole-4-carboxylate
PubChem CID172880568
Molecular FormulaC22H21ClN4O3
Molecular Weight424.89 g/mol
Exact Mass424.13
IUPAC Name(1-benzyl-5-oxopyrrolidin-3-yl)methyl 1-(3-chlorophenyl)-5-methyltriazole-4-carboxylate
SMILESCc1c(C(=O)OCC2CC(=O)N(Cc3ccccc3)C2)nnn1-c1cccc(Cl)c1
InChIInChI=1S/C22H21ClN4O3/c1-15-21(24-25-27(15)19-9-5-8-18(23)11-19)22(29)30-14-17-10-20(28)26(13-17)12-16-6-3-2-4-7-16/h2-9,11,17H,10,12-14H2,1H3
InChIKeyAIAMRJCJKHNZSJ-UHFFFAOYSA-N
XLogP3.43
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1-benzyl-5-oxopyrrolidin-3-yl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 71987707
[(3R)-1-benzyl-5-oxopyrrolidin-3-yl]methyl 3-cyanobenzoate
CID 96519659
[(3R)-1-benzyl-5-oxopyrrolidin-3-yl]methyl 1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxylate
CID 96519661
benzyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate
CID 50742914
1-(3-chlorophenyl)-5-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]triazole-4-carboxamide
CID 55909706
(3-fluorophenyl)methyl 5-methyl-1-phenyltriazole-4-carboxylate
CID 50742900
(1-benzyl-5-oxopyrrolidin-3-yl)methyl imidazo[1,2-a]pyridine-3-carboxylate
CID 71845380
(3-methylphenyl)methyl 1-(4-chlorophenyl)-5-methyltriazole-4-carboxylate
CID 42585510
1-(4-fluorophenyl)-N-[[1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-5-methyltriazole-4-carboxamide
CID 172906652
ethyl 2-[[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-cyclopropylamino]acetate
CID 86840840
[1-(3-chlorophenyl)-5-methyltriazol-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 55876005
(1-benzyl-5-oxopyrrolidin-3-yl)methyl thieno[2,3-c]pyridine-4-carboxylate
CID 166243406

Frequently Asked Questions

What is the IUPAC name of (1-benzyl-5-oxopyrrolidin-3-yl)methyl 1-(3-chlorophenyl)-5-methyltriazole-4-carboxylate?
The IUPAC name of (1-benzyl-5-oxopyrrolidin-3-yl)methyl 1-(3-chlorophenyl)-5-methyltriazole-4-carboxylate (CID 172880568) is (1-benzyl-5-oxopyrrolidin-3-yl)methyl 1-(3-chlorophenyl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for (1-benzyl-5-oxopyrrolidin-3-yl)methyl 1-(3-chlorophenyl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for (1-benzyl-5-oxopyrrolidin-3-yl)methyl 1-(3-chlorophenyl)-5-methyltriazole-4-carboxylate is Cc1c(C(=O)OCC2CC(=O)N(Cc3ccccc3)C2)nnn1-c1cccc(Cl)c1.
What is the InChIKey of (1-benzyl-5-oxopyrrolidin-3-yl)methyl 1-(3-chlorophenyl)-5-methyltriazole-4-carboxylate?
The InChIKey is AIAMRJCJKHNZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O3/c1-15-21(24-25-27(15)19-9-5-8-18(23)11-19)22(29)30-14-17-10-20(28)26(13-17)12-16-6-3-2-4-7-16/h2-9,11,17H,10,12-14H2,1H3.
What are the key properties of (1-benzyl-5-oxopyrrolidin-3-yl)methyl 1-(3-chlorophenyl)-5-methyltriazole-4-carboxylate?
(1-benzyl-5-oxopyrrolidin-3-yl)methyl 1-(3-chlorophenyl)-5-methyltriazole-4-carboxylate has a molecular weight of 424.89 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-5-oxopyrrolidin-3-yl)methyl 1-(3-chlorophenyl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 172880568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).