ethyl 5-[[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]methyl]furan-2-carboxylate

C14H20N2O4 — CID 97336586

IUPACethyl 5-[[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]methyl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(CN[C@H]2CCC(=O)N(C)C2)o1
InChIInChI=1S/C14H20N2O4/c1-3-19-14(18)12-6-5-11(20-12)8-15-10-4-7-13(17)16(2)9-10/h5-6,10,15H,3-4,7-9H2,1-2H3/t10-/m0/s1
InChIKeyKJXNNFLWLCKLBJ-JTQLQIEISA-N
MW280.32 g/mol
LogP1.17
Rot. Bonds5

About ethyl 5-[[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]methyl]furan-2-carboxylate

ethyl 5-[[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]methyl]furan-2-carboxylate (PubChem CID 97336586) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is ethyl 5-[[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]methyl]furan-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]methyl]furan-2-carboxylate
PubChem CID97336586
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Nameethyl 5-[[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]methyl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(CN[C@H]2CCC(=O)N(C)C2)o1
InChIInChI=1S/C14H20N2O4/c1-3-19-14(18)12-6-5-11(20-12)8-15-10-4-7-13(17)16(2)9-10/h5-6,10,15H,3-4,7-9H2,1-2H3/t10-/m0/s1
InChIKeyKJXNNFLWLCKLBJ-JTQLQIEISA-N
XLogP1.17
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]methyl]furan-2-carboxylate?
The IUPAC name of ethyl 5-[[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]methyl]furan-2-carboxylate (CID 97336586) is ethyl 5-[[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]methyl]furan-2-carboxylate.
What is the SMILES notation for ethyl 5-[[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]methyl]furan-2-carboxylate?
The canonical SMILES for ethyl 5-[[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]methyl]furan-2-carboxylate is CCOC(=O)c1ccc(CN[C@H]2CCC(=O)N(C)C2)o1.
What is the InChIKey of ethyl 5-[[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]methyl]furan-2-carboxylate?
The InChIKey is KJXNNFLWLCKLBJ-JTQLQIEISA-N. The full InChI is InChI=1S/C14H20N2O4/c1-3-19-14(18)12-6-5-11(20-12)8-15-10-4-7-13(17)16(2)9-10/h5-6,10,15H,3-4,7-9H2,1-2H3/t10-/m0/s1.
What are the key properties of ethyl 5-[[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]methyl]furan-2-carboxylate?
ethyl 5-[[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]methyl]furan-2-carboxylate has a molecular weight of 280.32 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]methyl]furan-2-carboxylate is sourced from PubChem (CID 97336586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).