(1R,4R,5S)-1-[(S)-cyclohexyl(hydroxy)methyl]-4-ethyl-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione

C15H23NO4 — CID 58975305

IUPAC(1R,4R,5S)-1-[(S)-cyclohexyl(hydroxy)methyl]-4-ethyl-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCC[C@H]1C(=O)N[C@@]2([C@@H](O)C3CCCCC3)C(=O)O[C@@]12C
InChIInChI=1S/C15H23NO4/c1-3-10-12(18)16-15(13(19)20-14(10,15)2)11(17)9-7-5-4-6-8-9/h9-11,17H,3-8H2,1-2H3,(H,16,18)/t10-,11-,14-,15-/m0/s1
InChIKeyCKLLLVTWDPEHPU-GVARAGBVSA-N
MW281.35 g/mol
LogP1.14
Rot. Bonds3

About (1R,4R,5S)-1-[(S)-cyclohexyl(hydroxy)methyl]-4-ethyl-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione

(1R,4R,5S)-1-[(S)-cyclohexyl(hydroxy)methyl]-4-ethyl-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (PubChem CID 58975305) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is (1R,4R,5S)-1-[(S)-cyclohexyl(hydroxy)methyl]-4-ethyl-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.

Molecular Properties

Compound Name(1R,4R,5S)-1-[(S)-cyclohexyl(hydroxy)methyl]-4-ethyl-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
PubChem CID58975305
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name(1R,4R,5S)-1-[(S)-cyclohexyl(hydroxy)methyl]-4-ethyl-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCC[C@H]1C(=O)N[C@@]2([C@@H](O)C3CCCCC3)C(=O)O[C@@]12C
InChIInChI=1S/C15H23NO4/c1-3-10-12(18)16-15(13(19)20-14(10,15)2)11(17)9-7-5-4-6-8-9/h9-11,17H,3-8H2,1-2H3,(H,16,18)/t10-,11-,14-,15-/m0/s1
InChIKeyCKLLLVTWDPEHPU-GVARAGBVSA-N
XLogP1.14
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S)-1-[(S)-cyclohexyl(hydroxy)methyl]-4-ethyl-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The IUPAC name of (1R,4R,5S)-1-[(S)-cyclohexyl(hydroxy)methyl]-4-ethyl-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (CID 58975305) is (1R,4R,5S)-1-[(S)-cyclohexyl(hydroxy)methyl]-4-ethyl-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.
What is the SMILES notation for (1R,4R,5S)-1-[(S)-cyclohexyl(hydroxy)methyl]-4-ethyl-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The canonical SMILES for (1R,4R,5S)-1-[(S)-cyclohexyl(hydroxy)methyl]-4-ethyl-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is CC[C@H]1C(=O)N[C@@]2([C@@H](O)C3CCCCC3)C(=O)O[C@@]12C.
What is the InChIKey of (1R,4R,5S)-1-[(S)-cyclohexyl(hydroxy)methyl]-4-ethyl-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The InChIKey is CKLLLVTWDPEHPU-GVARAGBVSA-N. The full InChI is InChI=1S/C15H23NO4/c1-3-10-12(18)16-15(13(19)20-14(10,15)2)11(17)9-7-5-4-6-8-9/h9-11,17H,3-8H2,1-2H3,(H,16,18)/t10-,11-,14-,15-/m0/s1.
What are the key properties of (1R,4R,5S)-1-[(S)-cyclohexyl(hydroxy)methyl]-4-ethyl-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
(1R,4R,5S)-1-[(S)-cyclohexyl(hydroxy)methyl]-4-ethyl-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione has a molecular weight of 281.35 g/mol, XLogP of 1.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S)-1-[(S)-cyclohexyl(hydroxy)methyl]-4-ethyl-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is sourced from PubChem (CID 58975305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).