methyl 2-[4-(3-amino-3-hydroxypropyl)cyclohexyl]acetate

C12H23NO3 — CID 156555306

IUPACmethyl 2-[4-(3-amino-3-hydroxypropyl)cyclohexyl]acetate
SMILESCOC(=O)CC1CCC(CCC(N)O)CC1
InChIInChI=1S/C12H23NO3/c1-16-12(15)8-10-4-2-9(3-5-10)6-7-11(13)14/h9-11,14H,2-8,13H2,1H3
InChIKeyBBGNZIZSDUIITC-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.41
Rot. Bonds5

About methyl 2-[4-(3-amino-3-hydroxypropyl)cyclohexyl]acetate

methyl 2-[4-(3-amino-3-hydroxypropyl)cyclohexyl]acetate (PubChem CID 156555306) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is methyl 2-[4-(3-amino-3-hydroxypropyl)cyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(3-amino-3-hydroxypropyl)cyclohexyl]acetate
PubChem CID156555306
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Namemethyl 2-[4-(3-amino-3-hydroxypropyl)cyclohexyl]acetate
SMILESCOC(=O)CC1CCC(CCC(N)O)CC1
InChIInChI=1S/C12H23NO3/c1-16-12(15)8-10-4-2-9(3-5-10)6-7-11(13)14/h9-11,14H,2-8,13H2,1H3
InChIKeyBBGNZIZSDUIITC-UHFFFAOYSA-N
XLogP1.41
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(3-amino-3-hydroxypropyl)cyclohexyl]acetate?
The IUPAC name of methyl 2-[4-(3-amino-3-hydroxypropyl)cyclohexyl]acetate (CID 156555306) is methyl 2-[4-(3-amino-3-hydroxypropyl)cyclohexyl]acetate.
What is the SMILES notation for methyl 2-[4-(3-amino-3-hydroxypropyl)cyclohexyl]acetate?
The canonical SMILES for methyl 2-[4-(3-amino-3-hydroxypropyl)cyclohexyl]acetate is COC(=O)CC1CCC(CCC(N)O)CC1.
What is the InChIKey of methyl 2-[4-(3-amino-3-hydroxypropyl)cyclohexyl]acetate?
The InChIKey is BBGNZIZSDUIITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-16-12(15)8-10-4-2-9(3-5-10)6-7-11(13)14/h9-11,14H,2-8,13H2,1H3.
What are the key properties of methyl 2-[4-(3-amino-3-hydroxypropyl)cyclohexyl]acetate?
methyl 2-[4-(3-amino-3-hydroxypropyl)cyclohexyl]acetate has a molecular weight of 229.32 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(3-amino-3-hydroxypropyl)cyclohexyl]acetate is sourced from PubChem (CID 156555306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).