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

C16H19NO5 — CID 25024598

IUPAC(1R,5R)-1-[(1S)-1-hydroxy-2-methylpropyl]-5-methyl-4-phenoxy-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCC(C)[C@H](O)[C@@]12NC(=O)C(Oc3ccccc3)[C@]1(C)OC2=O
InChIInChI=1S/C16H19NO5/c1-9(2)11(18)16-14(20)22-15(16,3)12(13(19)17-16)21-10-7-5-4-6-8-10/h4-9,11-12,18H,1-3H3,(H,17,19)/t11-,12?,15-,16-/m0/s1
InChIKeyVCUMYWDNPGCXMH-XRZQKMBXSA-N
MW305.33 g/mol
LogP0.63
Rot. Bonds4

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

(1R,5R)-1-[(1S)-1-hydroxy-2-methylpropyl]-5-methyl-4-phenoxy-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (PubChem CID 25024598) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is (1R,5R)-1-[(1S)-1-hydroxy-2-methylpropyl]-5-methyl-4-phenoxy-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.

Molecular Properties

Compound Name(1R,5R)-1-[(1S)-1-hydroxy-2-methylpropyl]-5-methyl-4-phenoxy-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
PubChem CID25024598
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name(1R,5R)-1-[(1S)-1-hydroxy-2-methylpropyl]-5-methyl-4-phenoxy-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCC(C)[C@H](O)[C@@]12NC(=O)C(Oc3ccccc3)[C@]1(C)OC2=O
InChIInChI=1S/C16H19NO5/c1-9(2)11(18)16-14(20)22-15(16,3)12(13(19)17-16)21-10-7-5-4-6-8-10/h4-9,11-12,18H,1-3H3,(H,17,19)/t11-,12?,15-,16-/m0/s1
InChIKeyVCUMYWDNPGCXMH-XRZQKMBXSA-N
XLogP0.63
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,5R)-1-[(1S)-1-hydroxy-2-methylpropyl]-5-methyl-4-phenoxy-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-1-[(1S)-1-hydroxy-2-methylpropyl]-5-methyl-4-phenoxy-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The IUPAC name of (1R,5R)-1-[(1S)-1-hydroxy-2-methylpropyl]-5-methyl-4-phenoxy-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (CID 25024598) is (1R,5R)-1-[(1S)-1-hydroxy-2-methylpropyl]-5-methyl-4-phenoxy-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.
What is the SMILES notation for (1R,5R)-1-[(1S)-1-hydroxy-2-methylpropyl]-5-methyl-4-phenoxy-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The canonical SMILES for (1R,5R)-1-[(1S)-1-hydroxy-2-methylpropyl]-5-methyl-4-phenoxy-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is CC(C)[C@H](O)[C@@]12NC(=O)C(Oc3ccccc3)[C@]1(C)OC2=O.
What is the InChIKey of (1R,5R)-1-[(1S)-1-hydroxy-2-methylpropyl]-5-methyl-4-phenoxy-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The InChIKey is VCUMYWDNPGCXMH-XRZQKMBXSA-N. The full InChI is InChI=1S/C16H19NO5/c1-9(2)11(18)16-14(20)22-15(16,3)12(13(19)17-16)21-10-7-5-4-6-8-10/h4-9,11-12,18H,1-3H3,(H,17,19)/t11-,12?,15-,16-/m0/s1.
What are the key properties of (1R,5R)-1-[(1S)-1-hydroxy-2-methylpropyl]-5-methyl-4-phenoxy-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
(1R,5R)-1-[(1S)-1-hydroxy-2-methylpropyl]-5-methyl-4-phenoxy-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione has a molecular weight of 305.33 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-1-[(1S)-1-hydroxy-2-methylpropyl]-5-methyl-4-phenoxy-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is sourced from PubChem (CID 25024598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).