benzyl (2S,4R)-1-[1-[(4-chlorophenyl)methyl]-5-methylimidazole-4-carbonyl]-4-hydroxypyrrolidine-2-carboxylate

C24H24ClN3O4 — CID 44778154

IUPACbenzyl (2S,4R)-1-[1-[(4-chlorophenyl)methyl]-5-methylimidazole-4-carbonyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCc1c(C(=O)N2C[C@H](O)C[C@H]2C(=O)OCc2ccccc2)ncn1Cc1ccc(Cl)cc1
InChIInChI=1S/C24H24ClN3O4/c1-16-22(26-15-27(16)12-17-7-9-19(25)10-8-17)23(30)28-13-20(29)11-21(28)24(31)32-14-18-5-3-2-4-6-18/h2-10,15,20-21,29H,11-14H2,1H3/t20-,21+/m1/s1
InChIKeyBTHFADBLDXIOHA-RTWAWAEBSA-N
MW453.93 g/mol
LogP3.21
Rot. Bonds6

About benzyl (2S,4R)-1-[1-[(4-chlorophenyl)methyl]-5-methylimidazole-4-carbonyl]-4-hydroxypyrrolidine-2-carboxylate

benzyl (2S,4R)-1-[1-[(4-chlorophenyl)methyl]-5-methylimidazole-4-carbonyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 44778154) has the molecular formula C24H24ClN3O4 and a molecular weight of 453.93 g/mol. Its IUPAC name is benzyl (2S,4R)-1-[1-[(4-chlorophenyl)methyl]-5-methylimidazole-4-carbonyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4R)-1-[1-[(4-chlorophenyl)methyl]-5-methylimidazole-4-carbonyl]-4-hydroxypyrrolidine-2-carboxylate
PubChem CID44778154
Molecular FormulaC24H24ClN3O4
Molecular Weight453.93 g/mol
Exact Mass453.15
IUPAC Namebenzyl (2S,4R)-1-[1-[(4-chlorophenyl)methyl]-5-methylimidazole-4-carbonyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCc1c(C(=O)N2C[C@H](O)C[C@H]2C(=O)OCc2ccccc2)ncn1Cc1ccc(Cl)cc1
InChIInChI=1S/C24H24ClN3O4/c1-16-22(26-15-27(16)12-17-7-9-19(25)10-8-17)23(30)28-13-20(29)11-21(28)24(31)32-14-18-5-3-2-4-6-18/h2-10,15,20-21,29H,11-14H2,1H3/t20-,21+/m1/s1
InChIKeyBTHFADBLDXIOHA-RTWAWAEBSA-N
XLogP3.21
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

dibenzyl (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57008512
methyl (6R)-5-benzoyl-3-[(4-chlorophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
CID 162959512
benzyl 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 4857905
methyl (2S,4R)-1-(5-benzyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 50972197
benzyl (2S,4S)-2-[(5-chloro-2-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 126011687
benzyl (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxylate
CID 142572951
benzyl (2S,4R)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxylate
CID 170212077
dibenzyl 1-benzylazetidine-2,4-dicarboxylate
CID 14654391
benzyl 2-carbamoyl-4-hydroxypyrrolidine-1-carboxylate
CID 18520553
benzyl (2S,4R)-4-hydroxy-1-[(2S)-9-methylidene-10-oxoazecane-2-carbonyl]pyrrolidine-2-carboxylate
CID 10693120
benzyl 2-carboniodidoyl-4-hydroxypyrrolidine-1-carboxylate
CID 129035263
4-aminooxy-2-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid
CID 66870327

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4R)-1-[1-[(4-chlorophenyl)methyl]-5-methylimidazole-4-carbonyl]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S,4R)-1-[1-[(4-chlorophenyl)methyl]-5-methylimidazole-4-carbonyl]-4-hydroxypyrrolidine-2-carboxylate (CID 44778154) is benzyl (2S,4R)-1-[1-[(4-chlorophenyl)methyl]-5-methylimidazole-4-carbonyl]-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S,4R)-1-[1-[(4-chlorophenyl)methyl]-5-methylimidazole-4-carbonyl]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S,4R)-1-[1-[(4-chlorophenyl)methyl]-5-methylimidazole-4-carbonyl]-4-hydroxypyrrolidine-2-carboxylate is Cc1c(C(=O)N2C[C@H](O)C[C@H]2C(=O)OCc2ccccc2)ncn1Cc1ccc(Cl)cc1.
What is the InChIKey of benzyl (2S,4R)-1-[1-[(4-chlorophenyl)methyl]-5-methylimidazole-4-carbonyl]-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is BTHFADBLDXIOHA-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H24ClN3O4/c1-16-22(26-15-27(16)12-17-7-9-19(25)10-8-17)23(30)28-13-20(29)11-21(28)24(31)32-14-18-5-3-2-4-6-18/h2-10,15,20-21,29H,11-14H2,1H3/t20-,21+/m1/s1.
What are the key properties of benzyl (2S,4R)-1-[1-[(4-chlorophenyl)methyl]-5-methylimidazole-4-carbonyl]-4-hydroxypyrrolidine-2-carboxylate?
benzyl (2S,4R)-1-[1-[(4-chlorophenyl)methyl]-5-methylimidazole-4-carbonyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 453.93 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4R)-1-[1-[(4-chlorophenyl)methyl]-5-methylimidazole-4-carbonyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 44778154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).