1-amino-3-(1-ethoxypropan-2-yloxy)cyclohexane-1-carboxylic acid

C12H23NO4 — CID 103489823

IUPAC1-amino-3-(1-ethoxypropan-2-yloxy)cyclohexane-1-carboxylic acid
SMILESCCOCC(C)OC1CCCC(N)(C(=O)O)C1
InChIInChI=1S/C12H23NO4/c1-3-16-8-9(2)17-10-5-4-6-12(13,7-10)11(14)15/h9-10H,3-8,13H2,1-2H3,(H,14,15)
InChIKeyDBYXVNHLJZCKQT-UHFFFAOYSA-N
MW245.32 g/mol
LogP1.15
Rot. Bonds6

About 1-amino-3-(1-ethoxypropan-2-yloxy)cyclohexane-1-carboxylic acid

1-amino-3-(1-ethoxypropan-2-yloxy)cyclohexane-1-carboxylic acid (PubChem CID 103489823) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is 1-amino-3-(1-ethoxypropan-2-yloxy)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-amino-3-(1-ethoxypropan-2-yloxy)cyclohexane-1-carboxylic acid
PubChem CID103489823
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name1-amino-3-(1-ethoxypropan-2-yloxy)cyclohexane-1-carboxylic acid
SMILESCCOCC(C)OC1CCCC(N)(C(=O)O)C1
InChIInChI=1S/C12H23NO4/c1-3-16-8-9(2)17-10-5-4-6-12(13,7-10)11(14)15/h9-10H,3-8,13H2,1-2H3,(H,14,15)
InChIKeyDBYXVNHLJZCKQT-UHFFFAOYSA-N
XLogP1.15
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(1-ethoxypropan-2-yloxy)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-amino-3-(1-ethoxypropan-2-yloxy)cyclohexane-1-carboxylic acid (CID 103489823) is 1-amino-3-(1-ethoxypropan-2-yloxy)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-amino-3-(1-ethoxypropan-2-yloxy)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-amino-3-(1-ethoxypropan-2-yloxy)cyclohexane-1-carboxylic acid is CCOCC(C)OC1CCCC(N)(C(=O)O)C1.
What is the InChIKey of 1-amino-3-(1-ethoxypropan-2-yloxy)cyclohexane-1-carboxylic acid?
The InChIKey is DBYXVNHLJZCKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-3-16-8-9(2)17-10-5-4-6-12(13,7-10)11(14)15/h9-10H,3-8,13H2,1-2H3,(H,14,15).
What are the key properties of 1-amino-3-(1-ethoxypropan-2-yloxy)cyclohexane-1-carboxylic acid?
1-amino-3-(1-ethoxypropan-2-yloxy)cyclohexane-1-carboxylic acid has a molecular weight of 245.32 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(1-ethoxypropan-2-yloxy)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 103489823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).