(1S,5S)-1-(hydroxymethyl)-4,4-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione

C8H11NO4 — CID 11412782

IUPAC(1S,5S)-1-(hydroxymethyl)-4,4-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCC1(C)C(=O)N[C@]2(CO)C(=O)O[C@@H]12
InChIInChI=1S/C8H11NO4/c1-7(2)4-8(3-10,6(12)13-4)9-5(7)11/h4,10H,3H2,1-2H3,(H,9,11)/t4-,8-/m0/s1
InChIKeyRBMZSQUHHICGGG-NVNXEXLPSA-N
MW185.18 g/mol
LogP-1.20
Rot. Bonds1

About (1S,5S)-1-(hydroxymethyl)-4,4-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione

(1S,5S)-1-(hydroxymethyl)-4,4-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (PubChem CID 11412782) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is (1S,5S)-1-(hydroxymethyl)-4,4-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.

Molecular Properties

Compound Name(1S,5S)-1-(hydroxymethyl)-4,4-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
PubChem CID11412782
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Name(1S,5S)-1-(hydroxymethyl)-4,4-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCC1(C)C(=O)N[C@]2(CO)C(=O)O[C@@H]12
InChIInChI=1S/C8H11NO4/c1-7(2)4-8(3-10,6(12)13-4)9-5(7)11/h4,10H,3H2,1-2H3,(H,9,11)/t4-,8-/m0/s1
InChIKeyRBMZSQUHHICGGG-NVNXEXLPSA-N
XLogP-1.20
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 5-1.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,5S)-1-(hydroxymethyl)-4,4-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione with MolForge

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Related Compounds

(2S)-3,3-dimethyl-4-oxooxetane-2-carboxylic acid
CID 95003089
2-tert-butyl-5-(hydroxymethyl)-5-methyl-1,3-dioxane-4,6-dione
CID 141236108
1,10,11-trihydroxy-2,5,5,12-tetramethyl-8-oxatetracyclo[5.5.0.02,10.03,6]dodecan-9-one
CID 72983086
(3S)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-one
CID 58701530
5-(hydroxymethyl)-3,3-dimethyloxolan-2-one
CID 574735
(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-one
CID 11513798
2-[(2S)-4,4-dimethyl-3-methylidene-5-oxooxolan-2-yl]acetic acid
CID 174162147
4-ethyl-3,3-dimethylpyrrolidine-2,5-dione
CID 523535
(4R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-one
CID 66795801
3-butan-2-yl-3-methyl-4-oxooxetane-2-carboxylic acid
CID 130144805
(1R,5R)-4,4-dimethyl-3-oxo-2-azabicyclo[3.2.1]octane-1-carboxylic acid
CID 129413549
3-(aminomethyl)-2,2,4,4-tetramethylcyclobutan-1-one
CID 165439368

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-1-(hydroxymethyl)-4,4-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The IUPAC name of (1S,5S)-1-(hydroxymethyl)-4,4-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (CID 11412782) is (1S,5S)-1-(hydroxymethyl)-4,4-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.
What is the SMILES notation for (1S,5S)-1-(hydroxymethyl)-4,4-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The canonical SMILES for (1S,5S)-1-(hydroxymethyl)-4,4-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is CC1(C)C(=O)N[C@]2(CO)C(=O)O[C@@H]12.
What is the InChIKey of (1S,5S)-1-(hydroxymethyl)-4,4-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The InChIKey is RBMZSQUHHICGGG-NVNXEXLPSA-N. The full InChI is InChI=1S/C8H11NO4/c1-7(2)4-8(3-10,6(12)13-4)9-5(7)11/h4,10H,3H2,1-2H3,(H,9,11)/t4-,8-/m0/s1.
What are the key properties of (1S,5S)-1-(hydroxymethyl)-4,4-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
(1S,5S)-1-(hydroxymethyl)-4,4-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione has a molecular weight of 185.18 g/mol, XLogP of -1.20, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-1-(hydroxymethyl)-4,4-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is sourced from PubChem (CID 11412782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).