benzyl 5-[2-(1-adamantyl)ethyl]-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-2-yl]-1H-imidazole-4-carboxylate

C42H45N3O4 — CID 70162237

IUPACbenzyl 5-[2-(1-adamantyl)ethyl]-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-2-yl]-1H-imidazole-4-carboxylate
SMILESO=C(OCc1ccccc1)c1nc([C@@H]2CCCN2C(=O)OCC2c3ccccc3-c3ccccc32)[nH]c1CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C42H45N3O4/c46-40(48-25-27-9-2-1-3-10-27)38-36(16-17-42-22-28-19-29(23-42)21-30(20-28)24-42)43-39(44-38)37-15-8-18-45(37)41(47)49-26-35-33-13-6-4-11-31(33)32-12-5-7-14-34(32)35/h1-7,9-14,28-30,35,37H,8,15-26H2,(H,43,44)/t28?,29?,30?,37-,42?/m0/s1
InChIKeyJUXQFFOYLONQPY-YDWUANHPSA-N
MW655.84 g/mol
LogP9.00
Rot. Bonds9

About benzyl 5-[2-(1-adamantyl)ethyl]-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-2-yl]-1H-imidazole-4-carboxylate

benzyl 5-[2-(1-adamantyl)ethyl]-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-2-yl]-1H-imidazole-4-carboxylate (PubChem CID 70162237) has the molecular formula C42H45N3O4 and a molecular weight of 655.84 g/mol. Its IUPAC name is benzyl 5-[2-(1-adamantyl)ethyl]-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-2-yl]-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl 5-[2-(1-adamantyl)ethyl]-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-2-yl]-1H-imidazole-4-carboxylate
PubChem CID70162237
Molecular FormulaC42H45N3O4
Molecular Weight655.84 g/mol
Exact Mass655.34
IUPAC Namebenzyl 5-[2-(1-adamantyl)ethyl]-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-2-yl]-1H-imidazole-4-carboxylate
SMILESO=C(OCc1ccccc1)c1nc([C@@H]2CCCN2C(=O)OCC2c3ccccc3-c3ccccc32)[nH]c1CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C42H45N3O4/c46-40(48-25-27-9-2-1-3-10-27)38-36(16-17-42-22-28-19-29(23-42)21-30(20-28)24-42)43-39(44-38)37-15-8-18-45(37)41(47)49-26-35-33-13-6-4-11-31(33)32-12-5-7-14-34(32)35/h1-7,9-14,28-30,35,37H,8,15-26H2,(H,43,44)/t28?,29?,30?,37-,42?/m0/s1
InChIKeyJUXQFFOYLONQPY-YDWUANHPSA-N
XLogP9.00
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.84
LogP ≤ 59.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-2-yl]-1,3-oxazole-4-carboxylic acid
CID 146081144
4-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]oxymethyl]benzoic acid
CID 10254180
5-[(2R)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1H-1,2,4-triazole-3-carboxylic acid
CID 125453058
benzyl 2-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidine-1-carboxylate
CID 137105609
benzyl 2-(2-aminophenyl)pyrrolidine-1-carboxylate
CID 175376417
benzyl 2-(6-propyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate
CID 91032110
(2S,3R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-3-phenylmethoxypiperidine-2-carboxylic acid
CID 15521347
benzyl 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoate
CID 11599488
9H-fluoren-9-ylmethyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate
CID 10872065
benzyl 2-(2-methyl-6-sulfanylidene-1H-pyridin-3-yl)pyrrolidine-1-carboxylate
CID 102542728
benzyl (2R)-2-[6-(4-nitrophenyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 25262357
benzyl 2-[6-(4-cyanophenyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 68553080

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[2-(1-adamantyl)ethyl]-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-2-yl]-1H-imidazole-4-carboxylate?
The IUPAC name of benzyl 5-[2-(1-adamantyl)ethyl]-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-2-yl]-1H-imidazole-4-carboxylate (CID 70162237) is benzyl 5-[2-(1-adamantyl)ethyl]-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-2-yl]-1H-imidazole-4-carboxylate.
What is the SMILES notation for benzyl 5-[2-(1-adamantyl)ethyl]-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-2-yl]-1H-imidazole-4-carboxylate?
The canonical SMILES for benzyl 5-[2-(1-adamantyl)ethyl]-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-2-yl]-1H-imidazole-4-carboxylate is O=C(OCc1ccccc1)c1nc([C@@H]2CCCN2C(=O)OCC2c3ccccc3-c3ccccc32)[nH]c1CCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of benzyl 5-[2-(1-adamantyl)ethyl]-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-2-yl]-1H-imidazole-4-carboxylate?
The InChIKey is JUXQFFOYLONQPY-YDWUANHPSA-N. The full InChI is InChI=1S/C42H45N3O4/c46-40(48-25-27-9-2-1-3-10-27)38-36(16-17-42-22-28-19-29(23-42)21-30(20-28)24-42)43-39(44-38)37-15-8-18-45(37)41(47)49-26-35-33-13-6-4-11-31(33)32-12-5-7-14-34(32)35/h1-7,9-14,28-30,35,37H,8,15-26H2,(H,43,44)/t28?,29?,30?,37-,42?/m0/s1.
What are the key properties of benzyl 5-[2-(1-adamantyl)ethyl]-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-2-yl]-1H-imidazole-4-carboxylate?
benzyl 5-[2-(1-adamantyl)ethyl]-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-2-yl]-1H-imidazole-4-carboxylate has a molecular weight of 655.84 g/mol, XLogP of 9.00, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[2-(1-adamantyl)ethyl]-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-2-yl]-1H-imidazole-4-carboxylate is sourced from PubChem (CID 70162237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).