ethyl (1S,2S,4R)-2-benzyl-7-(1H-pyrrole-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate

C21H24N2O3 — CID 164687844

IUPACethyl (1S,2S,4R)-2-benzyl-7-(1H-pyrrole-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccccc2)C[C@H]2CC[C@@H]1N2C(=O)c1ccc[nH]1
InChIInChI=1S/C21H24N2O3/c1-2-26-20(25)21(13-15-7-4-3-5-8-15)14-16-10-11-18(21)23(16)19(24)17-9-6-12-22-17/h3-9,12,16,18,22H,2,10-11,13-14H2,1H3/t16-,18+,21+/m1/s1
InChIKeyLOADNEGKYAGAMT-MMOPVJDHSA-N
MW352.43 g/mol
LogP3.18
Rot. Bonds5

About ethyl (1S,2S,4R)-2-benzyl-7-(1H-pyrrole-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate

ethyl (1S,2S,4R)-2-benzyl-7-(1H-pyrrole-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 164687844) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is ethyl (1S,2S,4R)-2-benzyl-7-(1H-pyrrole-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,4R)-2-benzyl-7-(1H-pyrrole-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID164687844
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Nameethyl (1S,2S,4R)-2-benzyl-7-(1H-pyrrole-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccccc2)C[C@H]2CC[C@@H]1N2C(=O)c1ccc[nH]1
InChIInChI=1S/C21H24N2O3/c1-2-26-20(25)21(13-15-7-4-3-5-8-15)14-16-10-11-18(21)23(16)19(24)17-9-6-12-22-17/h3-9,12,16,18,22H,2,10-11,13-14H2,1H3/t16-,18+,21+/m1/s1
InChIKeyLOADNEGKYAGAMT-MMOPVJDHSA-N
XLogP3.18
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (1S,2S,4R)-2-benzyl-7-(2-oxo-1H-pyridine-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164689271
ethyl (1S,2S,4R)-2-benzyl-7-(6-oxo-1H-pyridine-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164698206
ethyl (1S,2S,4R)-2-benzyl-7-(4-hydroxycyclohexanecarbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164697415
(1R,2R,4S)-2-benzyl-N-cyclobutyl-7-(1H-pyrrole-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 154565508
ethyl (1S,2S,4R)-2-benzyl-7-(1,3-oxazole-5-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164698893
ethyl (1S,2S,4R)-2-benzyl-7-[5-(difluoromethyl)-1H-pyrazole-3-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164688690
ethyl (1S,2S,4R)-2-benzyl-7-(1,6-dimethyl-4-oxopyridine-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164690701
ethyl (1S,2S,4R)-2-benzyl-7-(1-ethyl-2-oxopyridine-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164688822
ethyl (1S,2S,4R)-2-benzyl-7-[2-(2,4-dioxoimidazolidin-1-yl)acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164694471
ethyl (1R,2R,4S)-2-benzyl-7-[(2,3-dimethylimidazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146045659
ethyl (1S,2S,4R)-2-benzyl-7-(2-oxo-2-piperazin-1-ylethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 165421038
(1R,2R,4S)-2-benzyl-7-(5-methyl-1H-imidazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146037960

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,4R)-2-benzyl-7-(1H-pyrrole-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of ethyl (1S,2S,4R)-2-benzyl-7-(1H-pyrrole-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate (CID 164687844) is ethyl (1S,2S,4R)-2-benzyl-7-(1H-pyrrole-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for ethyl (1S,2S,4R)-2-benzyl-7-(1H-pyrrole-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for ethyl (1S,2S,4R)-2-benzyl-7-(1H-pyrrole-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate is CCOC(=O)[C@@]1(Cc2ccccc2)C[C@H]2CC[C@@H]1N2C(=O)c1ccc[nH]1.
What is the InChIKey of ethyl (1S,2S,4R)-2-benzyl-7-(1H-pyrrole-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is LOADNEGKYAGAMT-MMOPVJDHSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-2-26-20(25)21(13-15-7-4-3-5-8-15)14-16-10-11-18(21)23(16)19(24)17-9-6-12-22-17/h3-9,12,16,18,22H,2,10-11,13-14H2,1H3/t16-,18+,21+/m1/s1.
What are the key properties of ethyl (1S,2S,4R)-2-benzyl-7-(1H-pyrrole-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
ethyl (1S,2S,4R)-2-benzyl-7-(1H-pyrrole-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 352.43 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,4R)-2-benzyl-7-(1H-pyrrole-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 164687844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).