(3S)-3-amino-1-[2-(furan-3-yl)-2-oxoethyl]azepan-2-one

C12H16N2O3 — CID 59033764

IUPAC(3S)-3-amino-1-[2-(furan-3-yl)-2-oxoethyl]azepan-2-one
SMILESN[C@H]1CCCCN(CC(=O)c2ccoc2)C1=O
InChIInChI=1S/C12H16N2O3/c13-10-3-1-2-5-14(12(10)16)7-11(15)9-4-6-17-8-9/h4,6,8,10H,1-3,5,7,13H2/t10-/m0/s1
InChIKeyCXXNDKCYBOULGC-JTQLQIEISA-N
MW236.27 g/mol
LogP0.80
Rot. Bonds3

About (3S)-3-amino-1-[2-(furan-3-yl)-2-oxoethyl]azepan-2-one

(3S)-3-amino-1-[2-(furan-3-yl)-2-oxoethyl]azepan-2-one (PubChem CID 59033764) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is (3S)-3-amino-1-[2-(furan-3-yl)-2-oxoethyl]azepan-2-one.

Molecular Properties

Compound Name(3S)-3-amino-1-[2-(furan-3-yl)-2-oxoethyl]azepan-2-one
PubChem CID59033764
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name(3S)-3-amino-1-[2-(furan-3-yl)-2-oxoethyl]azepan-2-one
SMILESN[C@H]1CCCCN(CC(=O)c2ccoc2)C1=O
InChIInChI=1S/C12H16N2O3/c13-10-3-1-2-5-14(12(10)16)7-11(15)9-4-6-17-8-9/h4,6,8,10H,1-3,5,7,13H2/t10-/m0/s1
InChIKeyCXXNDKCYBOULGC-JTQLQIEISA-N
XLogP0.80
TPSA76.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-1-[2-(furan-3-yl)-2-oxoethyl]azepan-2-one?
The IUPAC name of (3S)-3-amino-1-[2-(furan-3-yl)-2-oxoethyl]azepan-2-one (CID 59033764) is (3S)-3-amino-1-[2-(furan-3-yl)-2-oxoethyl]azepan-2-one.
What is the SMILES notation for (3S)-3-amino-1-[2-(furan-3-yl)-2-oxoethyl]azepan-2-one?
The canonical SMILES for (3S)-3-amino-1-[2-(furan-3-yl)-2-oxoethyl]azepan-2-one is N[C@H]1CCCCN(CC(=O)c2ccoc2)C1=O.
What is the InChIKey of (3S)-3-amino-1-[2-(furan-3-yl)-2-oxoethyl]azepan-2-one?
The InChIKey is CXXNDKCYBOULGC-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16N2O3/c13-10-3-1-2-5-14(12(10)16)7-11(15)9-4-6-17-8-9/h4,6,8,10H,1-3,5,7,13H2/t10-/m0/s1.
What are the key properties of (3S)-3-amino-1-[2-(furan-3-yl)-2-oxoethyl]azepan-2-one?
(3S)-3-amino-1-[2-(furan-3-yl)-2-oxoethyl]azepan-2-one has a molecular weight of 236.27 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-1-[2-(furan-3-yl)-2-oxoethyl]azepan-2-one is sourced from PubChem (CID 59033764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).