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

C17H23NO4 — CID 139611106

IUPAC3-[2-[1-(aminomethyl)cyclohexanecarbonyl]oxyphenyl]propanoic acid
SMILESNCC1(C(=O)Oc2ccccc2CCC(=O)O)CCCCC1
InChIInChI=1S/C17H23NO4/c18-12-17(10-4-1-5-11-17)16(21)22-14-7-3-2-6-13(14)8-9-15(19)20/h2-3,6-7H,1,4-5,8-12,18H2,(H,19,20)
InChIKeyJHSGXDZOLMWAJO-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.52
Rot. Bonds6

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

3-[2-[1-(aminomethyl)cyclohexanecarbonyl]oxyphenyl]propanoic acid (PubChem CID 139611106) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 3-[2-[1-(aminomethyl)cyclohexanecarbonyl]oxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[1-(aminomethyl)cyclohexanecarbonyl]oxyphenyl]propanoic acid
PubChem CID139611106
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name3-[2-[1-(aminomethyl)cyclohexanecarbonyl]oxyphenyl]propanoic acid
SMILESNCC1(C(=O)Oc2ccccc2CCC(=O)O)CCCCC1
InChIInChI=1S/C17H23NO4/c18-12-17(10-4-1-5-11-17)16(21)22-14-7-3-2-6-13(14)8-9-15(19)20/h2-3,6-7H,1,4-5,8-12,18H2,(H,19,20)
InChIKeyJHSGXDZOLMWAJO-UHFFFAOYSA-N
XLogP2.52
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(aminomethyl)cyclohexanecarbonyl]oxyphenyl]propanoic acid?
The IUPAC name of 3-[2-[1-(aminomethyl)cyclohexanecarbonyl]oxyphenyl]propanoic acid (CID 139611106) is 3-[2-[1-(aminomethyl)cyclohexanecarbonyl]oxyphenyl]propanoic acid.
What is the SMILES notation for 3-[2-[1-(aminomethyl)cyclohexanecarbonyl]oxyphenyl]propanoic acid?
The canonical SMILES for 3-[2-[1-(aminomethyl)cyclohexanecarbonyl]oxyphenyl]propanoic acid is NCC1(C(=O)Oc2ccccc2CCC(=O)O)CCCCC1.
What is the InChIKey of 3-[2-[1-(aminomethyl)cyclohexanecarbonyl]oxyphenyl]propanoic acid?
The InChIKey is JHSGXDZOLMWAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c18-12-17(10-4-1-5-11-17)16(21)22-14-7-3-2-6-13(14)8-9-15(19)20/h2-3,6-7H,1,4-5,8-12,18H2,(H,19,20).
What are the key properties of 3-[2-[1-(aminomethyl)cyclohexanecarbonyl]oxyphenyl]propanoic acid?
3-[2-[1-(aminomethyl)cyclohexanecarbonyl]oxyphenyl]propanoic acid has a molecular weight of 305.37 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(aminomethyl)cyclohexanecarbonyl]oxyphenyl]propanoic acid is sourced from PubChem (CID 139611106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).