2-[1-[(1-acetyloxypropan-2-yloxymethylamino)methyl]cyclohexyl]acetic acid

C15H27NO5 — CID 91416361

IUPAC2-[1-[(1-acetyloxypropan-2-yloxymethylamino)methyl]cyclohexyl]acetic acid
SMILESCC(=O)OCC(C)OCNCC1(CC(=O)O)CCCCC1
InChIInChI=1S/C15H27NO5/c1-12(9-20-13(2)17)21-11-16-10-15(8-14(18)19)6-4-3-5-7-15/h12,16H,3-11H2,1-2H3,(H,18,19)
InChIKeyXMJQAOYIHHVDJK-UHFFFAOYSA-N
MW301.38 g/mol
LogP1.93
Rot. Bonds9

About 2-[1-[(1-acetyloxypropan-2-yloxymethylamino)methyl]cyclohexyl]acetic acid

2-[1-[(1-acetyloxypropan-2-yloxymethylamino)methyl]cyclohexyl]acetic acid (PubChem CID 91416361) has the molecular formula C15H27NO5 and a molecular weight of 301.38 g/mol. Its IUPAC name is 2-[1-[(1-acetyloxypropan-2-yloxymethylamino)methyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(1-acetyloxypropan-2-yloxymethylamino)methyl]cyclohexyl]acetic acid
PubChem CID91416361
Molecular FormulaC15H27NO5
Molecular Weight301.38 g/mol
Exact Mass301.19
IUPAC Name2-[1-[(1-acetyloxypropan-2-yloxymethylamino)methyl]cyclohexyl]acetic acid
SMILESCC(=O)OCC(C)OCNCC1(CC(=O)O)CCCCC1
InChIInChI=1S/C15H27NO5/c1-12(9-20-13(2)17)21-11-16-10-15(8-14(18)19)6-4-3-5-7-15/h12,16H,3-11H2,1-2H3,(H,18,19)
InChIKeyXMJQAOYIHHVDJK-UHFFFAOYSA-N
XLogP1.93
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[(4-acetyloxybutoxycarbonylamino)methyl]cyclohexyl]acetic acid
CID 91438858
2-[1-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]cyclobutyl]acetic acid
CID 81161542
2-[1-[(2-methoxypropanoylamino)methyl]cyclohexyl]acetic acid
CID 113354338
2-[1-[[[(2R)-4-methyl-3-oxopentan-2-yl]oxycarbonylamino]methyl]cyclohexyl]acetic acid
CID 66863907
2-[1-[(2-methoxypropylcarbamoylamino)methyl]cyclobutyl]acetic acid
CID 102699640
2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutyl]acetic acid
CID 81165533
2-[1-(butylaminomethyl)cyclopentyl]acetic acid
CID 23174791
2-[1-[2-[(1-methylcyclobutyl)amino]-2-oxoethyl]cyclohexyl]acetic acid
CID 113485316
2-[1-[[(1-methylcyclopentyl)carbamoylamino]methyl]cyclohexyl]acetic acid
CID 64686653
2-[1-[(propan-2-ylsulfonylamino)methyl]cyclobutyl]acetic acid
CID 81163633
2-[1-[(2-methylpropylsulfamoylamino)methyl]cyclohexyl]acetic acid
CID 114814504
2-[1-[(dimethylcarbamoylamino)methyl]cyclobutyl]acetic acid
CID 81164855

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1-acetyloxypropan-2-yloxymethylamino)methyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[(1-acetyloxypropan-2-yloxymethylamino)methyl]cyclohexyl]acetic acid (CID 91416361) is 2-[1-[(1-acetyloxypropan-2-yloxymethylamino)methyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[(1-acetyloxypropan-2-yloxymethylamino)methyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[(1-acetyloxypropan-2-yloxymethylamino)methyl]cyclohexyl]acetic acid is CC(=O)OCC(C)OCNCC1(CC(=O)O)CCCCC1.
What is the InChIKey of 2-[1-[(1-acetyloxypropan-2-yloxymethylamino)methyl]cyclohexyl]acetic acid?
The InChIKey is XMJQAOYIHHVDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO5/c1-12(9-20-13(2)17)21-11-16-10-15(8-14(18)19)6-4-3-5-7-15/h12,16H,3-11H2,1-2H3,(H,18,19).
What are the key properties of 2-[1-[(1-acetyloxypropan-2-yloxymethylamino)methyl]cyclohexyl]acetic acid?
2-[1-[(1-acetyloxypropan-2-yloxymethylamino)methyl]cyclohexyl]acetic acid has a molecular weight of 301.38 g/mol, XLogP of 1.93, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1-acetyloxypropan-2-yloxymethylamino)methyl]cyclohexyl]acetic acid is sourced from PubChem (CID 91416361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).