ethyl (1S,2S,4R)-2-ethyl-7-[3-(2-oxopyrrolidin-1-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate

C22H28N2O4 — CID 164693278

IUPACethyl (1S,2S,4R)-2-ethyl-7-[3-(2-oxopyrrolidin-1-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@@]1(CC)C[C@H]2CC[C@@H]1N2C(=O)c1cccc(N2CCCC2=O)c1
InChIInChI=1S/C22H28N2O4/c1-3-22(21(27)28-4-2)14-17-10-11-18(22)24(17)20(26)15-7-5-8-16(13-15)23-12-6-9-19(23)25/h5,7-8,13,17-18H,3-4,6,9-12,14H2,1-2H3/t17-,18+,22+/m1/s1
InChIKeyQJIVYAOZNKXLFA-FGSXEWAUSA-N
MW384.48 g/mol
LogP3.15
Rot. Bonds5

About ethyl (1S,2S,4R)-2-ethyl-7-[3-(2-oxopyrrolidin-1-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate

ethyl (1S,2S,4R)-2-ethyl-7-[3-(2-oxopyrrolidin-1-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 164693278) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is ethyl (1S,2S,4R)-2-ethyl-7-[3-(2-oxopyrrolidin-1-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,4R)-2-ethyl-7-[3-(2-oxopyrrolidin-1-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID164693278
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Nameethyl (1S,2S,4R)-2-ethyl-7-[3-(2-oxopyrrolidin-1-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@@]1(CC)C[C@H]2CC[C@@H]1N2C(=O)c1cccc(N2CCCC2=O)c1
InChIInChI=1S/C22H28N2O4/c1-3-22(21(27)28-4-2)14-17-10-11-18(22)24(17)20(26)15-7-5-8-16(13-15)23-12-6-9-19(23)25/h5,7-8,13,17-18H,3-4,6,9-12,14H2,1-2H3/t17-,18+,22+/m1/s1
InChIKeyQJIVYAOZNKXLFA-FGSXEWAUSA-N
XLogP3.15
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-(quinoline-6-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164694293
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-[4-(1H-pyrazol-5-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164699771
ethyl (1S,2S,4R)-7-(2H-benzotriazole-4-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164698554
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-(6-oxo-1H-pyridine-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164698206
1-[3-[2-(1-adamantylsulfanyl)acetyl]phenyl]pyrrolidin-2-one
CID 8513753
3-(2-oxopiperidin-1-yl)benzoic acid
CID 24689039
(6-methylimidazo[1,2-a]pyridin-2-yl)methyl 3-(2-oxopyrrolidin-1-yl)benzoate
CID 9477215
diethyl 2-[3-(2-oxopyrrolidin-1-yl)anilino]propanedioate
CID 71396384
1-[3-[3-(1-aminoethyl)piperidine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 119594404

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,4R)-2-ethyl-7-[3-(2-oxopyrrolidin-1-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of ethyl (1S,2S,4R)-2-ethyl-7-[3-(2-oxopyrrolidin-1-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate (CID 164693278) is ethyl (1S,2S,4R)-2-ethyl-7-[3-(2-oxopyrrolidin-1-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for ethyl (1S,2S,4R)-2-ethyl-7-[3-(2-oxopyrrolidin-1-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for ethyl (1S,2S,4R)-2-ethyl-7-[3-(2-oxopyrrolidin-1-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate is CCOC(=O)[C@@]1(CC)C[C@H]2CC[C@@H]1N2C(=O)c1cccc(N2CCCC2=O)c1.
What is the InChIKey of ethyl (1S,2S,4R)-2-ethyl-7-[3-(2-oxopyrrolidin-1-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is QJIVYAOZNKXLFA-FGSXEWAUSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-3-22(21(27)28-4-2)14-17-10-11-18(22)24(17)20(26)15-7-5-8-16(13-15)23-12-6-9-19(23)25/h5,7-8,13,17-18H,3-4,6,9-12,14H2,1-2H3/t17-,18+,22+/m1/s1.
What are the key properties of ethyl (1S,2S,4R)-2-ethyl-7-[3-(2-oxopyrrolidin-1-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate?
ethyl (1S,2S,4R)-2-ethyl-7-[3-(2-oxopyrrolidin-1-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 384.48 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,4R)-2-ethyl-7-[3-(2-oxopyrrolidin-1-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 164693278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).