(2R,3S)-2-tert-butyl-3-(furan-2-yl)-5-methoxy-1,2,3,4-tetrahydroazepin-7-one

C15H21NO3 — CID 10659216

IUPAC(2R,3S)-2-tert-butyl-3-(furan-2-yl)-5-methoxy-1,2,3,4-tetrahydroazepin-7-one
SMILESCOC1=CC(=O)N[C@@H](C(C)(C)C)[C@@H](c2ccco2)C1
InChIInChI=1S/C15H21NO3/c1-15(2,3)14-11(12-6-5-7-19-12)8-10(18-4)9-13(17)16-14/h5-7,9,11,14H,8H2,1-4H3,(H,16,17)/t11-,14-/m1/s1
InChIKeyJNEUAKUSQSTWIS-BXUZGUMPSA-N
MW263.34 g/mol
LogP2.83
Rot. Bonds2

About (2R,3S)-2-tert-butyl-3-(furan-2-yl)-5-methoxy-1,2,3,4-tetrahydroazepin-7-one

(2R,3S)-2-tert-butyl-3-(furan-2-yl)-5-methoxy-1,2,3,4-tetrahydroazepin-7-one (PubChem CID 10659216) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is (2R,3S)-2-tert-butyl-3-(furan-2-yl)-5-methoxy-1,2,3,4-tetrahydroazepin-7-one.

Molecular Properties

Compound Name(2R,3S)-2-tert-butyl-3-(furan-2-yl)-5-methoxy-1,2,3,4-tetrahydroazepin-7-one
PubChem CID10659216
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name(2R,3S)-2-tert-butyl-3-(furan-2-yl)-5-methoxy-1,2,3,4-tetrahydroazepin-7-one
SMILESCOC1=CC(=O)N[C@@H](C(C)(C)C)[C@@H](c2ccco2)C1
InChIInChI=1S/C15H21NO3/c1-15(2,3)14-11(12-6-5-7-19-12)8-10(18-4)9-13(17)16-14/h5-7,9,11,14H,8H2,1-4H3,(H,16,17)/t11-,14-/m1/s1
InChIKeyJNEUAKUSQSTWIS-BXUZGUMPSA-N
XLogP2.83
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-tert-butyl-3-(furan-2-yl)-5-methoxy-1,2,3,4-tetrahydroazepin-7-one?
The IUPAC name of (2R,3S)-2-tert-butyl-3-(furan-2-yl)-5-methoxy-1,2,3,4-tetrahydroazepin-7-one (CID 10659216) is (2R,3S)-2-tert-butyl-3-(furan-2-yl)-5-methoxy-1,2,3,4-tetrahydroazepin-7-one.
What is the SMILES notation for (2R,3S)-2-tert-butyl-3-(furan-2-yl)-5-methoxy-1,2,3,4-tetrahydroazepin-7-one?
The canonical SMILES for (2R,3S)-2-tert-butyl-3-(furan-2-yl)-5-methoxy-1,2,3,4-tetrahydroazepin-7-one is COC1=CC(=O)N[C@@H](C(C)(C)C)[C@@H](c2ccco2)C1.
What is the InChIKey of (2R,3S)-2-tert-butyl-3-(furan-2-yl)-5-methoxy-1,2,3,4-tetrahydroazepin-7-one?
The InChIKey is JNEUAKUSQSTWIS-BXUZGUMPSA-N. The full InChI is InChI=1S/C15H21NO3/c1-15(2,3)14-11(12-6-5-7-19-12)8-10(18-4)9-13(17)16-14/h5-7,9,11,14H,8H2,1-4H3,(H,16,17)/t11-,14-/m1/s1.
What are the key properties of (2R,3S)-2-tert-butyl-3-(furan-2-yl)-5-methoxy-1,2,3,4-tetrahydroazepin-7-one?
(2R,3S)-2-tert-butyl-3-(furan-2-yl)-5-methoxy-1,2,3,4-tetrahydroazepin-7-one has a molecular weight of 263.34 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-tert-butyl-3-(furan-2-yl)-5-methoxy-1,2,3,4-tetrahydroazepin-7-one is sourced from PubChem (CID 10659216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).