[(1S,2S,3S)-3-amino-2-(methoxymethoxy)cyclohexyl] acetate

C10H19NO4 — CID 121347756

IUPAC[(1S,2S,3S)-3-amino-2-(methoxymethoxy)cyclohexyl] acetate
SMILESCOCO[C@@H]1[C@@H](OC(C)=O)CCC[C@@H]1N
InChIInChI=1S/C10H19NO4/c1-7(12)15-9-5-3-4-8(11)10(9)14-6-13-2/h8-10H,3-6,11H2,1-2H3/t8-,9-,10-/m0/s1
InChIKeyXBYGZMNHZDUASM-GUBZILKMSA-N
MW217.26 g/mol
LogP0.42
Rot. Bonds4

About [(1S,2S,3S)-3-amino-2-(methoxymethoxy)cyclohexyl] acetate

[(1S,2S,3S)-3-amino-2-(methoxymethoxy)cyclohexyl] acetate (PubChem CID 121347756) has the molecular formula C10H19NO4 and a molecular weight of 217.26 g/mol. Its IUPAC name is [(1S,2S,3S)-3-amino-2-(methoxymethoxy)cyclohexyl] acetate.

Molecular Properties

Compound Name[(1S,2S,3S)-3-amino-2-(methoxymethoxy)cyclohexyl] acetate
PubChem CID121347756
Molecular FormulaC10H19NO4
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC Name[(1S,2S,3S)-3-amino-2-(methoxymethoxy)cyclohexyl] acetate
SMILESCOCO[C@@H]1[C@@H](OC(C)=O)CCC[C@@H]1N
InChIInChI=1S/C10H19NO4/c1-7(12)15-9-5-3-4-8(11)10(9)14-6-13-2/h8-10H,3-6,11H2,1-2H3/t8-,9-,10-/m0/s1
InChIKeyXBYGZMNHZDUASM-GUBZILKMSA-N
XLogP0.42
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[2-(aminomethyl)cyclopentyl] acetate
CID 174436226
1-[(1R,2S)-2-aminocyclopentyl]oxypropan-2-one
CID 59454034
2-(2-methoxyethoxy)cyclopentan-1-amine
CID 43184183
[(1R,2S,3R,4R)-2-fluoro-3-(methoxymethoxy)-4-(methoxymethoxymethyl)cyclopentyl] acetate
CID 155663670
[(1R)-2-methoxycyclohexyl] acetate
CID 54050527
[(1S,2S)-2-methylcyclopentyl] acetate
CID 22212873
(3-ethyl-2-methylcyclohexyl) acetate
CID 146440367
[(1R,2R,3R)-2,3-diaminocyclopentyl] acetate
CID 167445479
[(1S,2S)-2-amino-3,3-difluorocyclohexyl] acetate
CID 172554517
[(1R,2S)-2-(3-hydroxypropyl)cyclohexyl] acetate
CID 15183497
2-ethoxycyclopentan-1-amine
CID 16792821
[(1R,8S,8aS)-8-amino-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate
CID 162863042

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S)-3-amino-2-(methoxymethoxy)cyclohexyl] acetate?
The IUPAC name of [(1S,2S,3S)-3-amino-2-(methoxymethoxy)cyclohexyl] acetate (CID 121347756) is [(1S,2S,3S)-3-amino-2-(methoxymethoxy)cyclohexyl] acetate.
What is the SMILES notation for [(1S,2S,3S)-3-amino-2-(methoxymethoxy)cyclohexyl] acetate?
The canonical SMILES for [(1S,2S,3S)-3-amino-2-(methoxymethoxy)cyclohexyl] acetate is COCO[C@@H]1[C@@H](OC(C)=O)CCC[C@@H]1N.
What is the InChIKey of [(1S,2S,3S)-3-amino-2-(methoxymethoxy)cyclohexyl] acetate?
The InChIKey is XBYGZMNHZDUASM-GUBZILKMSA-N. The full InChI is InChI=1S/C10H19NO4/c1-7(12)15-9-5-3-4-8(11)10(9)14-6-13-2/h8-10H,3-6,11H2,1-2H3/t8-,9-,10-/m0/s1.
What are the key properties of [(1S,2S,3S)-3-amino-2-(methoxymethoxy)cyclohexyl] acetate?
[(1S,2S,3S)-3-amino-2-(methoxymethoxy)cyclohexyl] acetate has a molecular weight of 217.26 g/mol, XLogP of 0.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S)-3-amino-2-(methoxymethoxy)cyclohexyl] acetate is sourced from PubChem (CID 121347756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).