methyl 1-[(3R,5S)-1-benzyl-5-[2-(3-chlorophenyl)ethylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate

C24H26ClN5O3 — CID 42452568

IUPACmethyl 1-[(3R,5S)-1-benzyl-5-[2-(3-chlorophenyl)ethylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCCc3cccc(Cl)c3)N(Cc3ccccc3)C2)nn1
InChIInChI=1S/C24H26ClN5O3/c1-33-24(32)21-16-30(28-27-21)20-13-22(29(15-20)14-18-6-3-2-4-7-18)23(31)26-11-10-17-8-5-9-19(25)12-17/h2-9,12,16,20,22H,10-11,13-15H2,1H3,(H,26,31)/t20-,22+/m1/s1
InChIKeyKCFYLZCRIBBHFQ-IRLDBZIGSA-N
MW467.96 g/mol
LogP2.89
Rot. Bonds8

About methyl 1-[(3R,5S)-1-benzyl-5-[2-(3-chlorophenyl)ethylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate

methyl 1-[(3R,5S)-1-benzyl-5-[2-(3-chlorophenyl)ethylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate (PubChem CID 42452568) has the molecular formula C24H26ClN5O3 and a molecular weight of 467.96 g/mol. Its IUPAC name is methyl 1-[(3R,5S)-1-benzyl-5-[2-(3-chlorophenyl)ethylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3R,5S)-1-benzyl-5-[2-(3-chlorophenyl)ethylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate
PubChem CID42452568
Molecular FormulaC24H26ClN5O3
Molecular Weight467.96 g/mol
Exact Mass467.17
IUPAC Namemethyl 1-[(3R,5S)-1-benzyl-5-[2-(3-chlorophenyl)ethylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCCc3cccc(Cl)c3)N(Cc3ccccc3)C2)nn1
InChIInChI=1S/C24H26ClN5O3/c1-33-24(32)21-16-30(28-27-21)20-13-22(29(15-20)14-18-6-3-2-4-7-18)23(31)26-11-10-17-8-5-9-19(25)12-17/h2-9,12,16,20,22H,10-11,13-15H2,1H3,(H,26,31)/t20-,22+/m1/s1
InChIKeyKCFYLZCRIBBHFQ-IRLDBZIGSA-N
XLogP2.89
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.96
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 1-[(3R,5S)-1-benzyl-5-[2-(3-chlorophenyl)ethylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate with MolForge

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Related Compounds

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methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate
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N-[2-(3-chlorophenyl)ethyl]-1-piperidin-4-yltriazole-4-carboxamide
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methyl 1-[(3S,5S)-5-(cycloheptylcarbamoyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate
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methyl 1-[(3S,5S)-5-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylcarbamoyl]-1-[[3-(2-methylphenyl)phenyl]methyl]pyrrolidin-3-yl]triazole-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3R,5S)-1-benzyl-5-[2-(3-chlorophenyl)ethylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[(3R,5S)-1-benzyl-5-[2-(3-chlorophenyl)ethylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate (CID 42452568) is methyl 1-[(3R,5S)-1-benzyl-5-[2-(3-chlorophenyl)ethylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(3R,5S)-1-benzyl-5-[2-(3-chlorophenyl)ethylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[(3R,5S)-1-benzyl-5-[2-(3-chlorophenyl)ethylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate is COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCCc3cccc(Cl)c3)N(Cc3ccccc3)C2)nn1.
What is the InChIKey of methyl 1-[(3R,5S)-1-benzyl-5-[2-(3-chlorophenyl)ethylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate?
The InChIKey is KCFYLZCRIBBHFQ-IRLDBZIGSA-N. The full InChI is InChI=1S/C24H26ClN5O3/c1-33-24(32)21-16-30(28-27-21)20-13-22(29(15-20)14-18-6-3-2-4-7-18)23(31)26-11-10-17-8-5-9-19(25)12-17/h2-9,12,16,20,22H,10-11,13-15H2,1H3,(H,26,31)/t20-,22+/m1/s1.
What are the key properties of methyl 1-[(3R,5S)-1-benzyl-5-[2-(3-chlorophenyl)ethylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate?
methyl 1-[(3R,5S)-1-benzyl-5-[2-(3-chlorophenyl)ethylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate has a molecular weight of 467.96 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3R,5S)-1-benzyl-5-[2-(3-chlorophenyl)ethylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate is sourced from PubChem (CID 42452568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).