2-[1-(azaniumylmethyl)cyclohexyl]acetate;3-hydroxybenzoic acid

C16H23NO5 — CID 139146822

IUPAC2-[1-(azaniumylmethyl)cyclohexyl]acetate;3-hydroxybenzoic acid
SMILESO=C(O)c1cccc(O)c1.[NH3+]CC1(CC(=O)[O-])CCCCC1
InChIInChI=1S/C9H17NO2.C7H6O3/c10-7-9(6-8(11)12)4-2-1-3-5-9;8-6-3-1-2-5(4-6)7(9)10/h1-7,10H2,(H,11,12);1-4,8H,(H,9,10)
InChIKeyBDBAHSIHOFGGMP-UHFFFAOYSA-N
MW309.36 g/mol
LogP0.41
Rot. Bonds4

About 2-[1-(azaniumylmethyl)cyclohexyl]acetate;3-hydroxybenzoic acid

2-[1-(azaniumylmethyl)cyclohexyl]acetate;3-hydroxybenzoic acid (PubChem CID 139146822) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is 2-[1-(azaniumylmethyl)cyclohexyl]acetate;3-hydroxybenzoic acid.

Molecular Properties

Compound Name2-[1-(azaniumylmethyl)cyclohexyl]acetate;3-hydroxybenzoic acid
PubChem CID139146822
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Name2-[1-(azaniumylmethyl)cyclohexyl]acetate;3-hydroxybenzoic acid
SMILESO=C(O)c1cccc(O)c1.[NH3+]CC1(CC(=O)[O-])CCCCC1
InChIInChI=1S/C9H17NO2.C7H6O3/c10-7-9(6-8(11)12)4-2-1-3-5-9;8-6-3-1-2-5(4-6)7(9)10/h1-7,10H2,(H,11,12);1-4,8H,(H,9,10)
InChIKeyBDBAHSIHOFGGMP-UHFFFAOYSA-N
XLogP0.41
TPSA125.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(azaniumylmethyl)cyclohexyl]acetate;3-hydroxybenzoic acid?
The IUPAC name of 2-[1-(azaniumylmethyl)cyclohexyl]acetate;3-hydroxybenzoic acid (CID 139146822) is 2-[1-(azaniumylmethyl)cyclohexyl]acetate;3-hydroxybenzoic acid.
What is the SMILES notation for 2-[1-(azaniumylmethyl)cyclohexyl]acetate;3-hydroxybenzoic acid?
The canonical SMILES for 2-[1-(azaniumylmethyl)cyclohexyl]acetate;3-hydroxybenzoic acid is O=C(O)c1cccc(O)c1.[NH3+]CC1(CC(=O)[O-])CCCCC1.
What is the InChIKey of 2-[1-(azaniumylmethyl)cyclohexyl]acetate;3-hydroxybenzoic acid?
The InChIKey is BDBAHSIHOFGGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2.C7H6O3/c10-7-9(6-8(11)12)4-2-1-3-5-9;8-6-3-1-2-5(4-6)7(9)10/h1-7,10H2,(H,11,12);1-4,8H,(H,9,10).
What are the key properties of 2-[1-(azaniumylmethyl)cyclohexyl]acetate;3-hydroxybenzoic acid?
2-[1-(azaniumylmethyl)cyclohexyl]acetate;3-hydroxybenzoic acid has a molecular weight of 309.36 g/mol, XLogP of 0.41, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(azaniumylmethyl)cyclohexyl]acetate;3-hydroxybenzoic acid is sourced from PubChem (CID 139146822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).