3-[4-[1-(2-aminoethyl)cyclohexanecarbonyl]oxyphenyl]propanoic acid

C18H25NO4 — CID 54111754

IUPAC3-[4-[1-(2-aminoethyl)cyclohexanecarbonyl]oxyphenyl]propanoic acid
SMILESNCCC1(C(=O)Oc2ccc(CCC(=O)O)cc2)CCCCC1
InChIInChI=1S/C18H25NO4/c19-13-12-18(10-2-1-3-11-18)17(22)23-15-7-4-14(5-8-15)6-9-16(20)21/h4-5,7-8H,1-3,6,9-13,19H2,(H,20,21)
InChIKeyNHPQHCJHXBJTTM-UHFFFAOYSA-N
MW319.40 g/mol
LogP2.91
Rot. Bonds7

About 3-[4-[1-(2-aminoethyl)cyclohexanecarbonyl]oxyphenyl]propanoic acid

3-[4-[1-(2-aminoethyl)cyclohexanecarbonyl]oxyphenyl]propanoic acid (PubChem CID 54111754) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 3-[4-[1-(2-aminoethyl)cyclohexanecarbonyl]oxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[1-(2-aminoethyl)cyclohexanecarbonyl]oxyphenyl]propanoic acid
PubChem CID54111754
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name3-[4-[1-(2-aminoethyl)cyclohexanecarbonyl]oxyphenyl]propanoic acid
SMILESNCCC1(C(=O)Oc2ccc(CCC(=O)O)cc2)CCCCC1
InChIInChI=1S/C18H25NO4/c19-13-12-18(10-2-1-3-11-18)17(22)23-15-7-4-14(5-8-15)6-9-16(20)21/h4-5,7-8H,1-3,6,9-13,19H2,(H,20,21)
InChIKeyNHPQHCJHXBJTTM-UHFFFAOYSA-N
XLogP2.91
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-[2-[1-(aminomethyl)cyclohexanecarbonyl]oxyphenyl]propanoic acid
CID 139611106
(4-ethoxyphenyl) 1-butylcyclohexane-1-carboxylate
CID 54203022
3-(4-hydroperoxyphenyl)propanoic acid
CID 87907656
phenyl 1-[2-(methylamino)ethyl]cyclopentane-1-carboxylate;2,2,2-trifluoroacetic acid
CID 54754304
ethyl 1-[2-(4-iodophenyl)ethyl]cyclohexane-1-carboxylate
CID 147282892
[4-(2-aminoethyl)phenyl] hydrogen carbonate;hydrochloride
CID 171616803
3-[4-[(3,3-dimethylcyclodecyl)methoxy]phenyl]propanoic acid
CID 143797232
1-(1-methoxycycloheptyl)-3-(4-methoxyphenyl)propan-1-one
CID 116750532
phenyl 1-aminocyclopentane-1-carboxylate
CID 45089706
oxamic acid;3-[4-(2-phenylacetyl)oxyphenyl]propanoic acid
CID 143975054
3-(4-dimethoxyphosphorylcarbonyloxyphenyl)propanoic acid
CID 512119
3-[4-[(1-fluorocyclopropyl)methyl]phenyl]propanoic acid
CID 84725016

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(2-aminoethyl)cyclohexanecarbonyl]oxyphenyl]propanoic acid?
The IUPAC name of 3-[4-[1-(2-aminoethyl)cyclohexanecarbonyl]oxyphenyl]propanoic acid (CID 54111754) is 3-[4-[1-(2-aminoethyl)cyclohexanecarbonyl]oxyphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[1-(2-aminoethyl)cyclohexanecarbonyl]oxyphenyl]propanoic acid?
The canonical SMILES for 3-[4-[1-(2-aminoethyl)cyclohexanecarbonyl]oxyphenyl]propanoic acid is NCCC1(C(=O)Oc2ccc(CCC(=O)O)cc2)CCCCC1.
What is the InChIKey of 3-[4-[1-(2-aminoethyl)cyclohexanecarbonyl]oxyphenyl]propanoic acid?
The InChIKey is NHPQHCJHXBJTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c19-13-12-18(10-2-1-3-11-18)17(22)23-15-7-4-14(5-8-15)6-9-16(20)21/h4-5,7-8H,1-3,6,9-13,19H2,(H,20,21).
What are the key properties of 3-[4-[1-(2-aminoethyl)cyclohexanecarbonyl]oxyphenyl]propanoic acid?
3-[4-[1-(2-aminoethyl)cyclohexanecarbonyl]oxyphenyl]propanoic acid has a molecular weight of 319.40 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(2-aminoethyl)cyclohexanecarbonyl]oxyphenyl]propanoic acid is sourced from PubChem (CID 54111754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).