ethyl 4-(4-ethoxycarbonylphenyl)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazole-5-carboxylate

C24H31N3O6 — CID 155307667

IUPACethyl 4-(4-ethoxycarbonylphenyl)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1ccc(-c2nc([C@@H]3CCCN3C(=O)OC(C)(C)C)[nH]c2C(=O)OCC)cc1
InChIInChI=1S/C24H31N3O6/c1-6-31-21(28)16-12-10-15(11-13-16)18-19(22(29)32-7-2)26-20(25-18)17-9-8-14-27(17)23(30)33-24(3,4)5/h10-13,17H,6-9,14H2,1-5H3,(H,25,26)/t17-/m0/s1
InChIKeyKSYWTOFHLCSZLR-KRWDZBQOSA-N
MW457.53 g/mol
LogP4.50
Rot. Bonds6

About ethyl 4-(4-ethoxycarbonylphenyl)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazole-5-carboxylate

ethyl 4-(4-ethoxycarbonylphenyl)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazole-5-carboxylate (PubChem CID 155307667) has the molecular formula C24H31N3O6 and a molecular weight of 457.53 g/mol. Its IUPAC name is ethyl 4-(4-ethoxycarbonylphenyl)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-ethoxycarbonylphenyl)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazole-5-carboxylate
PubChem CID155307667
Molecular FormulaC24H31N3O6
Molecular Weight457.53 g/mol
Exact Mass457.22
IUPAC Nameethyl 4-(4-ethoxycarbonylphenyl)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1ccc(-c2nc([C@@H]3CCCN3C(=O)OC(C)(C)C)[nH]c2C(=O)OCC)cc1
InChIInChI=1S/C24H31N3O6/c1-6-31-21(28)16-12-10-15(11-13-16)18-19(22(29)32-7-2)26-20(25-18)17-9-8-14-27(17)23(30)33-24(3,4)5/h10-13,17H,6-9,14H2,1-5H3,(H,25,26)/t17-/m0/s1
InChIKeyKSYWTOFHLCSZLR-KRWDZBQOSA-N
XLogP4.50
TPSA110.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[5-ethoxycarbonyl-4-[4-(pyridin-2-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate
CID 155307520
ethyl 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazole-5-carboxylate
CID 155307440
ethyl 4-[4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazole-5-carboxylate
CID 155307138
tert-butyl (2S)-2-[5-[4-(4-ethoxycarbonylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59450064
tert-butyl (2S)-2-[5-ethoxycarbonyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-1H-imidazol-2-yl]azepane-1-carboxylate
CID 155673934
tert-butyl 2-[5-methyl-4-[4-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 25229877
tert-butyl 2-[4-(4-bromophenyl)-5-(3-ethoxy-3-oxopropyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 89486984
tert-butyl (2S)-2-[5-acetyl-4-[4-(pyridin-2-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate
CID 167652744
tert-butyl (2S)-2-[4-(4-bromophenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59166325
tert-butyl 2-[6-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59610695
tert-butyl (2S)-2-[5-acetyl-4-[4-(pyridazin-3-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate
CID 167628852
tert-butyl 2-(3-ethoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 74889513

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-ethoxycarbonylphenyl)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazole-5-carboxylate?
The IUPAC name of ethyl 4-(4-ethoxycarbonylphenyl)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazole-5-carboxylate (CID 155307667) is ethyl 4-(4-ethoxycarbonylphenyl)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazole-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-ethoxycarbonylphenyl)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazole-5-carboxylate?
The canonical SMILES for ethyl 4-(4-ethoxycarbonylphenyl)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazole-5-carboxylate is CCOC(=O)c1ccc(-c2nc([C@@H]3CCCN3C(=O)OC(C)(C)C)[nH]c2C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-(4-ethoxycarbonylphenyl)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazole-5-carboxylate?
The InChIKey is KSYWTOFHLCSZLR-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H31N3O6/c1-6-31-21(28)16-12-10-15(11-13-16)18-19(22(29)32-7-2)26-20(25-18)17-9-8-14-27(17)23(30)33-24(3,4)5/h10-13,17H,6-9,14H2,1-5H3,(H,25,26)/t17-/m0/s1.
What are the key properties of ethyl 4-(4-ethoxycarbonylphenyl)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazole-5-carboxylate?
ethyl 4-(4-ethoxycarbonylphenyl)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazole-5-carboxylate has a molecular weight of 457.53 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-ethoxycarbonylphenyl)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazole-5-carboxylate is sourced from PubChem (CID 155307667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).