amino (1R,3R,6S)-6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate

C8H13NO3 — CID 159481810

IUPACamino (1R,3R,6S)-6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESC[C@]12CC[C@@H](C(=O)ON)C[C@H]1O2
InChIInChI=1S/C8H13NO3/c1-8-3-2-5(7(10)12-9)4-6(8)11-8/h5-6H,2-4,9H2,1H3/t5-,6-,8+/m1/s1
InChIKeyLXCDBTWEXWDIIO-JKMUOGBPSA-N
MW171.20 g/mol
LogP0.36
Rot. Bonds1

About amino (1R,3R,6S)-6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate

amino (1R,3R,6S)-6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 159481810) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is amino (1R,3R,6S)-6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Nameamino (1R,3R,6S)-6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID159481810
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Nameamino (1R,3R,6S)-6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESC[C@]12CC[C@@H](C(=O)ON)C[C@H]1O2
InChIInChI=1S/C8H13NO3/c1-8-3-2-5(7(10)12-9)4-6(8)11-8/h5-6H,2-4,9H2,1H3/t5-,6-,8+/m1/s1
InChIKeyLXCDBTWEXWDIIO-JKMUOGBPSA-N
XLogP0.36
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze amino (1R,3R,6S)-6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate 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

[2-methyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxy-2-[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxymethyl]propyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 58908073
[2,2-dimethyl-3-[(1S)-6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl]oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 89333800
nonyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 58963703
3-methoxybutyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 59735639
7-methyloctyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 143250428
3-[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)amino]butyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 59364591
2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 58862985
[4,4-dimethyl-2-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypentyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 141442111
[2-hydroxy-3-[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)amino]propyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 59364606
2-[4-(2,3-dimethyloxiran-2-yl)-2-methylbutanoyl]oxyethyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 89046642
[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxolan-4-yl]methyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 58908024
[3-[hydroxy-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]-2,2-dimethylpropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 143260690

Frequently Asked Questions

What is the IUPAC name of amino (1R,3R,6S)-6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of amino (1R,3R,6S)-6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 159481810) is amino (1R,3R,6S)-6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for amino (1R,3R,6S)-6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for amino (1R,3R,6S)-6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate is C[C@]12CC[C@@H](C(=O)ON)C[C@H]1O2.
What is the InChIKey of amino (1R,3R,6S)-6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is LXCDBTWEXWDIIO-JKMUOGBPSA-N. The full InChI is InChI=1S/C8H13NO3/c1-8-3-2-5(7(10)12-9)4-6(8)11-8/h5-6H,2-4,9H2,1H3/t5-,6-,8+/m1/s1.
What are the key properties of amino (1R,3R,6S)-6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
amino (1R,3R,6S)-6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 171.20 g/mol, XLogP of 0.36, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for amino (1R,3R,6S)-6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 159481810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).