methyl (3R,4aR,7aR)-3-acetamido-3-methyl-2-oxo-1,4,4a,5,6,7-hexahydrocyclopenta[b]pyridine-7a-carboxylate

C13H20N2O4 — CID 11425643

IUPACmethyl (3R,4aR,7aR)-3-acetamido-3-methyl-2-oxo-1,4,4a,5,6,7-hexahydrocyclopenta[b]pyridine-7a-carboxylate
SMILESCOC(=O)[C@@]12CCC[C@@H]1C[C@@](C)(NC(C)=O)C(=O)N2
InChIInChI=1S/C13H20N2O4/c1-8(16)14-12(2)7-9-5-4-6-13(9,11(18)19-3)15-10(12)17/h9H,4-7H2,1-3H3,(H,14,16)(H,15,17)/t9-,12-,13-/m1/s1
InChIKeyNJWGSXSTAPZYJW-OASPWFOLSA-N
MW268.31 g/mol
LogP0.11
Rot. Bonds2

About methyl (3R,4aR,7aR)-3-acetamido-3-methyl-2-oxo-1,4,4a,5,6,7-hexahydrocyclopenta[b]pyridine-7a-carboxylate

methyl (3R,4aR,7aR)-3-acetamido-3-methyl-2-oxo-1,4,4a,5,6,7-hexahydrocyclopenta[b]pyridine-7a-carboxylate (PubChem CID 11425643) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is methyl (3R,4aR,7aR)-3-acetamido-3-methyl-2-oxo-1,4,4a,5,6,7-hexahydrocyclopenta[b]pyridine-7a-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4aR,7aR)-3-acetamido-3-methyl-2-oxo-1,4,4a,5,6,7-hexahydrocyclopenta[b]pyridine-7a-carboxylate
PubChem CID11425643
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Namemethyl (3R,4aR,7aR)-3-acetamido-3-methyl-2-oxo-1,4,4a,5,6,7-hexahydrocyclopenta[b]pyridine-7a-carboxylate
SMILESCOC(=O)[C@@]12CCC[C@@H]1C[C@@](C)(NC(C)=O)C(=O)N2
InChIInChI=1S/C13H20N2O4/c1-8(16)14-12(2)7-9-5-4-6-13(9,11(18)19-3)15-10(12)17/h9H,4-7H2,1-3H3,(H,14,16)(H,15,17)/t9-,12-,13-/m1/s1
InChIKeyNJWGSXSTAPZYJW-OASPWFOLSA-N
XLogP0.11
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4aR,7aR)-3-acetamido-3-methyl-2-oxo-1,4,4a,5,6,7-hexahydrocyclopenta[b]pyridine-7a-carboxylate?
The IUPAC name of methyl (3R,4aR,7aR)-3-acetamido-3-methyl-2-oxo-1,4,4a,5,6,7-hexahydrocyclopenta[b]pyridine-7a-carboxylate (CID 11425643) is methyl (3R,4aR,7aR)-3-acetamido-3-methyl-2-oxo-1,4,4a,5,6,7-hexahydrocyclopenta[b]pyridine-7a-carboxylate.
What is the SMILES notation for methyl (3R,4aR,7aR)-3-acetamido-3-methyl-2-oxo-1,4,4a,5,6,7-hexahydrocyclopenta[b]pyridine-7a-carboxylate?
The canonical SMILES for methyl (3R,4aR,7aR)-3-acetamido-3-methyl-2-oxo-1,4,4a,5,6,7-hexahydrocyclopenta[b]pyridine-7a-carboxylate is COC(=O)[C@@]12CCC[C@@H]1C[C@@](C)(NC(C)=O)C(=O)N2.
What is the InChIKey of methyl (3R,4aR,7aR)-3-acetamido-3-methyl-2-oxo-1,4,4a,5,6,7-hexahydrocyclopenta[b]pyridine-7a-carboxylate?
The InChIKey is NJWGSXSTAPZYJW-OASPWFOLSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-8(16)14-12(2)7-9-5-4-6-13(9,11(18)19-3)15-10(12)17/h9H,4-7H2,1-3H3,(H,14,16)(H,15,17)/t9-,12-,13-/m1/s1.
What are the key properties of methyl (3R,4aR,7aR)-3-acetamido-3-methyl-2-oxo-1,4,4a,5,6,7-hexahydrocyclopenta[b]pyridine-7a-carboxylate?
methyl (3R,4aR,7aR)-3-acetamido-3-methyl-2-oxo-1,4,4a,5,6,7-hexahydrocyclopenta[b]pyridine-7a-carboxylate has a molecular weight of 268.31 g/mol, XLogP of 0.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4aR,7aR)-3-acetamido-3-methyl-2-oxo-1,4,4a,5,6,7-hexahydrocyclopenta[b]pyridine-7a-carboxylate is sourced from PubChem (CID 11425643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).