methyl (2S,3aR,5R,7aS)-4-(2-amino-2-oxoethyl)-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate

C12H20N2O4 — CID 124856045

IUPACmethyl (2S,3aR,5R,7aS)-4-(2-amino-2-oxoethyl)-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2[C@H](CC[C@@H](C)N2CC(N)=O)O1
InChIInChI=1S/C12H20N2O4/c1-7-3-4-9-8(14(7)6-11(13)15)5-10(18-9)12(16)17-2/h7-10H,3-6H2,1-2H3,(H2,13,15)/t7-,8-,9+,10+/m1/s1
InChIKeyZVFMVRXEIOKBPI-IMSYWVGJSA-N
MW256.30 g/mol
LogP-0.34
Rot. Bonds3

About methyl (2S,3aR,5R,7aS)-4-(2-amino-2-oxoethyl)-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate

methyl (2S,3aR,5R,7aS)-4-(2-amino-2-oxoethyl)-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate (PubChem CID 124856045) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is methyl (2S,3aR,5R,7aS)-4-(2-amino-2-oxoethyl)-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aR,5R,7aS)-4-(2-amino-2-oxoethyl)-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate
PubChem CID124856045
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Namemethyl (2S,3aR,5R,7aS)-4-(2-amino-2-oxoethyl)-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2[C@H](CC[C@@H](C)N2CC(N)=O)O1
InChIInChI=1S/C12H20N2O4/c1-7-3-4-9-8(14(7)6-11(13)15)5-10(18-9)12(16)17-2/h7-10H,3-6H2,1-2H3,(H2,13,15)/t7-,8-,9+,10+/m1/s1
InChIKeyZVFMVRXEIOKBPI-IMSYWVGJSA-N
XLogP-0.34
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2S,3aR,5R,7aS)-4-(2-amino-2-oxoethyl)-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3aR,5R,7aS)-4-(2-amino-2-oxoethyl)-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate?
The IUPAC name of methyl (2S,3aR,5R,7aS)-4-(2-amino-2-oxoethyl)-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate (CID 124856045) is methyl (2S,3aR,5R,7aS)-4-(2-amino-2-oxoethyl)-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl (2S,3aR,5R,7aS)-4-(2-amino-2-oxoethyl)-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate?
The canonical SMILES for methyl (2S,3aR,5R,7aS)-4-(2-amino-2-oxoethyl)-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate is COC(=O)[C@@H]1C[C@@H]2[C@H](CC[C@@H](C)N2CC(N)=O)O1.
What is the InChIKey of methyl (2S,3aR,5R,7aS)-4-(2-amino-2-oxoethyl)-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate?
The InChIKey is ZVFMVRXEIOKBPI-IMSYWVGJSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-7-3-4-9-8(14(7)6-11(13)15)5-10(18-9)12(16)17-2/h7-10H,3-6H2,1-2H3,(H2,13,15)/t7-,8-,9+,10+/m1/s1.
What are the key properties of methyl (2S,3aR,5R,7aS)-4-(2-amino-2-oxoethyl)-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate?
methyl (2S,3aR,5R,7aS)-4-(2-amino-2-oxoethyl)-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate has a molecular weight of 256.30 g/mol, XLogP of -0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3aR,5R,7aS)-4-(2-amino-2-oxoethyl)-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate is sourced from PubChem (CID 124856045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).