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

C18H22N4O3 — CID 164698554

IUPACethyl (1S,2S,4R)-7-(2H-benzotriazole-4-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@@]1(CC)C[C@H]2CC[C@@H]1N2C(=O)c1cccc2n[nH]nc12
InChIInChI=1S/C18H22N4O3/c1-3-18(17(24)25-4-2)10-11-8-9-14(18)22(11)16(23)12-6-5-7-13-15(12)20-21-19-13/h5-7,11,14H,3-4,8-10H2,1-2H3,(H,19,20,21)/t11-,14+,18+/m1/s1
InChIKeyFTNWCOBOFHLIRY-VZSAFFHGSA-N
MW342.40 g/mol
LogP2.29
Rot. Bonds4

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

ethyl (1S,2S,4R)-7-(2H-benzotriazole-4-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 164698554) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is ethyl (1S,2S,4R)-7-(2H-benzotriazole-4-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,4R)-7-(2H-benzotriazole-4-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID164698554
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Nameethyl (1S,2S,4R)-7-(2H-benzotriazole-4-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@@]1(CC)C[C@H]2CC[C@@H]1N2C(=O)c1cccc2n[nH]nc12
InChIInChI=1S/C18H22N4O3/c1-3-18(17(24)25-4-2)10-11-8-9-14(18)22(11)16(23)12-6-5-7-13-15(12)20-21-19-13/h5-7,11,14H,3-4,8-10H2,1-2H3,(H,19,20,21)/t11-,14+,18+/m1/s1
InChIKeyFTNWCOBOFHLIRY-VZSAFFHGSA-N
XLogP2.29
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (1S,2S,4R)-2-ethyl-7-(2-pyrazol-1-ylbenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164688116
ethyl (1S,2S,4R)-2-ethyl-7-[3-(1H-pyrazol-4-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164690261
ethyl (1S,2S,4R)-2-ethyl-7-(pyridazine-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164688520
ethyl (1S,2S,4R)-2-ethyl-7-(quinoline-6-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164694293
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-ethyl-7-[4-(1H-pyrazol-5-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164699771
ethyl (1R,2R,4S)-7-(2,1,3-benzoxadiazol-4-ylmethyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146042638
ethyl (1S,2S,4R)-2-ethyl-7-[2-(4-oxoquinazolin-3-yl)acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164691384
ethyl (1S,2S,4R)-7-(1,3-benzodioxole-5-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164688168
ethyl (1S,2S,4R)-2-ethyl-7-[3-(2-oxopyrrolidin-1-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164693278
ethyl 2H-benzotriazole-4-carboxylate
CID 14534407
(1R,2R,4S)-7-(2,3-dichlorobenzoyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146041694

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,4R)-7-(2H-benzotriazole-4-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of ethyl (1S,2S,4R)-7-(2H-benzotriazole-4-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate (CID 164698554) is ethyl (1S,2S,4R)-7-(2H-benzotriazole-4-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for ethyl (1S,2S,4R)-7-(2H-benzotriazole-4-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for ethyl (1S,2S,4R)-7-(2H-benzotriazole-4-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate is CCOC(=O)[C@@]1(CC)C[C@H]2CC[C@@H]1N2C(=O)c1cccc2n[nH]nc12.
What is the InChIKey of ethyl (1S,2S,4R)-7-(2H-benzotriazole-4-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is FTNWCOBOFHLIRY-VZSAFFHGSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-3-18(17(24)25-4-2)10-11-8-9-14(18)22(11)16(23)12-6-5-7-13-15(12)20-21-19-13/h5-7,11,14H,3-4,8-10H2,1-2H3,(H,19,20,21)/t11-,14+,18+/m1/s1.
What are the key properties of ethyl (1S,2S,4R)-7-(2H-benzotriazole-4-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate?
ethyl (1S,2S,4R)-7-(2H-benzotriazole-4-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 342.40 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,4R)-7-(2H-benzotriazole-4-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 164698554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).