ethyl (1R,2R,4S)-2-ethyl-7-[(5-methyl-1H-imidazol-2-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate

C16H25N3O2 — CID 146046426

IUPACethyl (1R,2R,4S)-2-ethyl-7-[(5-methyl-1H-imidazol-2-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@]1(CC)C[C@@H]2CC[C@H]1N2Cc1ncc(C)[nH]1
InChIInChI=1S/C16H25N3O2/c1-4-16(15(20)21-5-2)8-12-6-7-13(16)19(12)10-14-17-9-11(3)18-14/h9,12-13H,4-8,10H2,1-3H3,(H,17,18)/t12-,13+,16+/m0/s1
InChIKeyFXTRGAVLLMVRMD-WOSRLPQWSA-N
MW291.39 g/mol
LogP2.41
Rot. Bonds5

About ethyl (1R,2R,4S)-2-ethyl-7-[(5-methyl-1H-imidazol-2-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate

ethyl (1R,2R,4S)-2-ethyl-7-[(5-methyl-1H-imidazol-2-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 146046426) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is ethyl (1R,2R,4S)-2-ethyl-7-[(5-methyl-1H-imidazol-2-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,4S)-2-ethyl-7-[(5-methyl-1H-imidazol-2-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID146046426
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Nameethyl (1R,2R,4S)-2-ethyl-7-[(5-methyl-1H-imidazol-2-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@]1(CC)C[C@@H]2CC[C@H]1N2Cc1ncc(C)[nH]1
InChIInChI=1S/C16H25N3O2/c1-4-16(15(20)21-5-2)8-12-6-7-13(16)19(12)10-14-17-9-11(3)18-14/h9,12-13H,4-8,10H2,1-3H3,(H,17,18)/t12-,13+,16+/m0/s1
InChIKeyFXTRGAVLLMVRMD-WOSRLPQWSA-N
XLogP2.41
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,4S)-2-ethyl-7-[(5-methyl-1H-imidazol-2-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of ethyl (1R,2R,4S)-2-ethyl-7-[(5-methyl-1H-imidazol-2-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate (CID 146046426) is ethyl (1R,2R,4S)-2-ethyl-7-[(5-methyl-1H-imidazol-2-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for ethyl (1R,2R,4S)-2-ethyl-7-[(5-methyl-1H-imidazol-2-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for ethyl (1R,2R,4S)-2-ethyl-7-[(5-methyl-1H-imidazol-2-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate is CCOC(=O)[C@]1(CC)C[C@@H]2CC[C@H]1N2Cc1ncc(C)[nH]1.
What is the InChIKey of ethyl (1R,2R,4S)-2-ethyl-7-[(5-methyl-1H-imidazol-2-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is FXTRGAVLLMVRMD-WOSRLPQWSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-4-16(15(20)21-5-2)8-12-6-7-13(16)19(12)10-14-17-9-11(3)18-14/h9,12-13H,4-8,10H2,1-3H3,(H,17,18)/t12-,13+,16+/m0/s1.
What are the key properties of ethyl (1R,2R,4S)-2-ethyl-7-[(5-methyl-1H-imidazol-2-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate?
ethyl (1R,2R,4S)-2-ethyl-7-[(5-methyl-1H-imidazol-2-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 291.39 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,4S)-2-ethyl-7-[(5-methyl-1H-imidazol-2-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 146046426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).