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

C17H27NO4 — CID 58249785

IUPAC(1R,4R,5S)-4-butyl-1-[(S)-cyclohexyl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCCCC[C@H]1C(=O)N[C@@]2([C@@H](O)C3CCCCC3)C(=O)O[C@@]12C
InChIInChI=1S/C17H27NO4/c1-3-4-10-12-14(20)18-17(15(21)22-16(12,17)2)13(19)11-8-6-5-7-9-11/h11-13,19H,3-10H2,1-2H3,(H,18,20)/t12-,13-,16-,17-/m0/s1
InChIKeyZRMXGQJGYLUAHY-PYTWLRIVSA-N
MW309.41 g/mol
LogP1.92
Rot. Bonds5

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

(1R,4R,5S)-4-butyl-1-[(S)-cyclohexyl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (PubChem CID 58249785) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is (1R,4R,5S)-4-butyl-1-[(S)-cyclohexyl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.

Molecular Properties

Compound Name(1R,4R,5S)-4-butyl-1-[(S)-cyclohexyl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
PubChem CID58249785
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Name(1R,4R,5S)-4-butyl-1-[(S)-cyclohexyl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCCCC[C@H]1C(=O)N[C@@]2([C@@H](O)C3CCCCC3)C(=O)O[C@@]12C
InChIInChI=1S/C17H27NO4/c1-3-4-10-12-14(20)18-17(15(21)22-16(12,17)2)13(19)11-8-6-5-7-9-11/h11-13,19H,3-10H2,1-2H3,(H,18,20)/t12-,13-,16-,17-/m0/s1
InChIKeyZRMXGQJGYLUAHY-PYTWLRIVSA-N
XLogP1.92
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 51.92
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)-4-butyl-1-[(S)-cyclohexyl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The IUPAC name of (1R,4R,5S)-4-butyl-1-[(S)-cyclohexyl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (CID 58249785) is (1R,4R,5S)-4-butyl-1-[(S)-cyclohexyl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.
What is the SMILES notation for (1R,4R,5S)-4-butyl-1-[(S)-cyclohexyl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The canonical SMILES for (1R,4R,5S)-4-butyl-1-[(S)-cyclohexyl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is CCCC[C@H]1C(=O)N[C@@]2([C@@H](O)C3CCCCC3)C(=O)O[C@@]12C.
What is the InChIKey of (1R,4R,5S)-4-butyl-1-[(S)-cyclohexyl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The InChIKey is ZRMXGQJGYLUAHY-PYTWLRIVSA-N. The full InChI is InChI=1S/C17H27NO4/c1-3-4-10-12-14(20)18-17(15(21)22-16(12,17)2)13(19)11-8-6-5-7-9-11/h11-13,19H,3-10H2,1-2H3,(H,18,20)/t12-,13-,16-,17-/m0/s1.
What are the key properties of (1R,4R,5S)-4-butyl-1-[(S)-cyclohexyl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
(1R,4R,5S)-4-butyl-1-[(S)-cyclohexyl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione has a molecular weight of 309.41 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S)-4-butyl-1-[(S)-cyclohexyl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is sourced from PubChem (CID 58249785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).