(1R,5R)-4-hydroxy-1-[2-(2-methyl-1,3-dioxolan-2-yl)acetyl]-4-(2-methylpropyl)-6-oxa-3-azabicyclo[3.1.0]hexan-2-one

C14H21NO6 — CID 177474829

IUPAC(1R,5R)-4-hydroxy-1-[2-(2-methyl-1,3-dioxolan-2-yl)acetyl]-4-(2-methylpropyl)-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
SMILESCC(C)CC1(O)NC(=O)[C@@]2(C(=O)CC3(C)OCCO3)O[C@@H]12
InChIInChI=1S/C14H21NO6/c1-8(2)6-13(18)10-14(21-10,11(17)15-13)9(16)7-12(3)19-4-5-20-12/h8,10,18H,4-7H2,1-3H3,(H,15,17)/t10-,13?,14-/m0/s1
InChIKeyIRPFGZSOUSDKMT-LZRTYROISA-N
MW299.32 g/mol
LogP-0.29
Rot. Bonds5

About (1R,5R)-4-hydroxy-1-[2-(2-methyl-1,3-dioxolan-2-yl)acetyl]-4-(2-methylpropyl)-6-oxa-3-azabicyclo[3.1.0]hexan-2-one

(1R,5R)-4-hydroxy-1-[2-(2-methyl-1,3-dioxolan-2-yl)acetyl]-4-(2-methylpropyl)-6-oxa-3-azabicyclo[3.1.0]hexan-2-one (PubChem CID 177474829) has the molecular formula C14H21NO6 and a molecular weight of 299.32 g/mol. Its IUPAC name is (1R,5R)-4-hydroxy-1-[2-(2-methyl-1,3-dioxolan-2-yl)acetyl]-4-(2-methylpropyl)-6-oxa-3-azabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1R,5R)-4-hydroxy-1-[2-(2-methyl-1,3-dioxolan-2-yl)acetyl]-4-(2-methylpropyl)-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
PubChem CID177474829
Molecular FormulaC14H21NO6
Molecular Weight299.32 g/mol
Exact Mass299.14
IUPAC Name(1R,5R)-4-hydroxy-1-[2-(2-methyl-1,3-dioxolan-2-yl)acetyl]-4-(2-methylpropyl)-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
SMILESCC(C)CC1(O)NC(=O)[C@@]2(C(=O)CC3(C)OCCO3)O[C@@H]12
InChIInChI=1S/C14H21NO6/c1-8(2)6-13(18)10-14(21-10,11(17)15-13)9(16)7-12(3)19-4-5-20-12/h8,10,18H,4-7H2,1-3H3,(H,15,17)/t10-,13?,14-/m0/s1
InChIKeyIRPFGZSOUSDKMT-LZRTYROISA-N
XLogP-0.29
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,5R)-4-hydroxy-1-[2-(2-methyl-1,3-dioxolan-2-yl)acetyl]-4-(2-methylpropyl)-6-oxa-3-azabicyclo[3.1.0]hexan-2-one with MolForge

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

Launch Full Analysis

Related Compounds

(1R,5R)-4-hydroxy-4-methyl-1-(2-methylundecanoyl)-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
CID 44393783
Rubrobramide
CID 3081358
(1S,4R,7S,8S)-4-hydroxy-1-methyl-7-(2-methylpropyl)-9,10-dioxa-6-azatricyclo[5.2.1.04,8]decane-3,5-dione
CID 10538933
(1S,4R)-4-hydroxy-1-methyl-7-(2-methylpropyl)-9,10-dioxa-6-azatricyclo[5.2.1.04,8]decane-3,5-dione
CID 139586287
Euvesperin A
CID 139589384
(1S,4R,7S,8S)-7-[(2R)-butan-2-yl]-4-hydroxy-1-methyl-9,10-dioxa-6-azatricyclo[5.2.1.04,8]decane-3,5-dione
CID 163104823
(1S,4R,7S,8R)-4-hydroxy-1-methyl-7-(2-methylpropyl)-9,10-dioxa-6-azatricyclo[5.2.1.04,8]decane-3,5-dione
CID 9992520
4-Hydroxy-1-methyl-7-(2-methylpropyl)-9,10-dioxa-6-azatricyclo[5.2.1.04,8]decane-3,5-dione
CID 78302110
(1S,4R,5S)-4-hydroxy-1-[(2S)-2-hydroxy-2-methyloctanoyl]-4-propan-2-yl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
CID 162816344
7-Butan-2-yl-4-hydroxy-1-methyl-9,10-dioxa-6-azatricyclo[5.2.1.04,8]decane-3,5-dione
CID 163104822
3,4-Dihydroxy-1-methyl-7-(2-methylpropyl)-9,10-dioxa-6-azatricyclo[5.2.1.04,8]decan-5-one
CID 171337292
(1R,5R)-4-hydroxy-1-[(2R)-2-hydroxy-2-methyloctanoyl]-4-propan-2-yl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
CID 177419882

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-4-hydroxy-1-[2-(2-methyl-1,3-dioxolan-2-yl)acetyl]-4-(2-methylpropyl)-6-oxa-3-azabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1R,5R)-4-hydroxy-1-[2-(2-methyl-1,3-dioxolan-2-yl)acetyl]-4-(2-methylpropyl)-6-oxa-3-azabicyclo[3.1.0]hexan-2-one (CID 177474829) is (1R,5R)-4-hydroxy-1-[2-(2-methyl-1,3-dioxolan-2-yl)acetyl]-4-(2-methylpropyl)-6-oxa-3-azabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1R,5R)-4-hydroxy-1-[2-(2-methyl-1,3-dioxolan-2-yl)acetyl]-4-(2-methylpropyl)-6-oxa-3-azabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1R,5R)-4-hydroxy-1-[2-(2-methyl-1,3-dioxolan-2-yl)acetyl]-4-(2-methylpropyl)-6-oxa-3-azabicyclo[3.1.0]hexan-2-one is CC(C)CC1(O)NC(=O)[C@@]2(C(=O)CC3(C)OCCO3)O[C@@H]12.
What is the InChIKey of (1R,5R)-4-hydroxy-1-[2-(2-methyl-1,3-dioxolan-2-yl)acetyl]-4-(2-methylpropyl)-6-oxa-3-azabicyclo[3.1.0]hexan-2-one?
The InChIKey is IRPFGZSOUSDKMT-LZRTYROISA-N. The full InChI is InChI=1S/C14H21NO6/c1-8(2)6-13(18)10-14(21-10,11(17)15-13)9(16)7-12(3)19-4-5-20-12/h8,10,18H,4-7H2,1-3H3,(H,15,17)/t10-,13?,14-/m0/s1.
What are the key properties of (1R,5R)-4-hydroxy-1-[2-(2-methyl-1,3-dioxolan-2-yl)acetyl]-4-(2-methylpropyl)-6-oxa-3-azabicyclo[3.1.0]hexan-2-one?
(1R,5R)-4-hydroxy-1-[2-(2-methyl-1,3-dioxolan-2-yl)acetyl]-4-(2-methylpropyl)-6-oxa-3-azabicyclo[3.1.0]hexan-2-one has a molecular weight of 299.32 g/mol, XLogP of -0.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-4-hydroxy-1-[2-(2-methyl-1,3-dioxolan-2-yl)acetyl]-4-(2-methylpropyl)-6-oxa-3-azabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 177474829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).