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

C12H19NO4 — CID 23652467

IUPAC(1R,4R,5S)-1-(1-hydroxy-2-methylpropyl)-4-propyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCCC[C@H]1C(=O)N[C@@]2(C(O)C(C)C)C(=O)O[C@@H]12
InChIInChI=1S/C12H19NO4/c1-4-5-7-9-12(11(16)17-9,13-10(7)15)8(14)6(2)3/h6-9,14H,4-5H2,1-3H3,(H,13,15)/t7-,8?,9+,12-/m1/s1
InChIKeyKMXHEXRPYSXLRN-UXSTWLAOSA-N
MW241.29 g/mol
LogP0.21
Rot. Bonds4

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

(1R,4R,5S)-1-(1-hydroxy-2-methylpropyl)-4-propyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (PubChem CID 23652467) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is (1R,4R,5S)-1-(1-hydroxy-2-methylpropyl)-4-propyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.

Molecular Properties

Compound Name(1R,4R,5S)-1-(1-hydroxy-2-methylpropyl)-4-propyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
PubChem CID23652467
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name(1R,4R,5S)-1-(1-hydroxy-2-methylpropyl)-4-propyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCCC[C@H]1C(=O)N[C@@]2(C(O)C(C)C)C(=O)O[C@@H]12
InChIInChI=1S/C12H19NO4/c1-4-5-7-9-12(11(16)17-9,13-10(7)15)8(14)6(2)3/h6-9,14H,4-5H2,1-3H3,(H,13,15)/t7-,8?,9+,12-/m1/s1
InChIKeyKMXHEXRPYSXLRN-UXSTWLAOSA-N
XLogP0.21
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.21
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-(1-hydroxy-2-methylpropyl)-4-propyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The IUPAC name of (1R,4R,5S)-1-(1-hydroxy-2-methylpropyl)-4-propyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (CID 23652467) is (1R,4R,5S)-1-(1-hydroxy-2-methylpropyl)-4-propyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.
What is the SMILES notation for (1R,4R,5S)-1-(1-hydroxy-2-methylpropyl)-4-propyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The canonical SMILES for (1R,4R,5S)-1-(1-hydroxy-2-methylpropyl)-4-propyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is CCC[C@H]1C(=O)N[C@@]2(C(O)C(C)C)C(=O)O[C@@H]12.
What is the InChIKey of (1R,4R,5S)-1-(1-hydroxy-2-methylpropyl)-4-propyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The InChIKey is KMXHEXRPYSXLRN-UXSTWLAOSA-N. The full InChI is InChI=1S/C12H19NO4/c1-4-5-7-9-12(11(16)17-9,13-10(7)15)8(14)6(2)3/h6-9,14H,4-5H2,1-3H3,(H,13,15)/t7-,8?,9+,12-/m1/s1.
What are the key properties of (1R,4R,5S)-1-(1-hydroxy-2-methylpropyl)-4-propyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
(1R,4R,5S)-1-(1-hydroxy-2-methylpropyl)-4-propyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione has a molecular weight of 241.29 g/mol, XLogP of 0.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S)-1-(1-hydroxy-2-methylpropyl)-4-propyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is sourced from PubChem (CID 23652467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).