3-[4-[4-(azaniumylmethyl)cyclohexanecarbonyl]oxyphenyl]propanoate

C17H23NO4 — CID 25201854

IUPAC3-[4-[4-(azaniumylmethyl)cyclohexanecarbonyl]oxyphenyl]propanoate
SMILES[NH3+]CC1CCC(C(=O)Oc2ccc(CCC(=O)[O-])cc2)CC1
InChIInChI=1S/C17H23NO4/c18-11-13-1-6-14(7-2-13)17(21)22-15-8-3-12(4-9-15)5-10-16(19)20/h3-4,8-9,13-14H,1-2,5-7,10-11,18H2,(H,19,20)
InChIKeyFHRSHSOEWXUORL-UHFFFAOYSA-N
MW305.37 g/mol
LogP0.32
Rot. Bonds6

About 3-[4-[4-(azaniumylmethyl)cyclohexanecarbonyl]oxyphenyl]propanoate

3-[4-[4-(azaniumylmethyl)cyclohexanecarbonyl]oxyphenyl]propanoate (PubChem CID 25201854) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 3-[4-[4-(azaniumylmethyl)cyclohexanecarbonyl]oxyphenyl]propanoate.

Molecular Properties

Compound Name3-[4-[4-(azaniumylmethyl)cyclohexanecarbonyl]oxyphenyl]propanoate
PubChem CID25201854
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name3-[4-[4-(azaniumylmethyl)cyclohexanecarbonyl]oxyphenyl]propanoate
SMILES[NH3+]CC1CCC(C(=O)Oc2ccc(CCC(=O)[O-])cc2)CC1
InChIInChI=1S/C17H23NO4/c18-11-13-1-6-14(7-2-13)17(21)22-15-8-3-12(4-9-15)5-10-16(19)20/h3-4,8-9,13-14H,1-2,5-7,10-11,18H2,(H,19,20)
InChIKeyFHRSHSOEWXUORL-UHFFFAOYSA-N
XLogP0.32
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 50.32
H-Bond Donors ≤ 51
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-[4-[4-(azaniumylmethyl)cyclohexanecarbonyl]oxyphenyl]propanoate?
The IUPAC name of 3-[4-[4-(azaniumylmethyl)cyclohexanecarbonyl]oxyphenyl]propanoate (CID 25201854) is 3-[4-[4-(azaniumylmethyl)cyclohexanecarbonyl]oxyphenyl]propanoate.
What is the SMILES notation for 3-[4-[4-(azaniumylmethyl)cyclohexanecarbonyl]oxyphenyl]propanoate?
The canonical SMILES for 3-[4-[4-(azaniumylmethyl)cyclohexanecarbonyl]oxyphenyl]propanoate is [NH3+]CC1CCC(C(=O)Oc2ccc(CCC(=O)[O-])cc2)CC1.
What is the InChIKey of 3-[4-[4-(azaniumylmethyl)cyclohexanecarbonyl]oxyphenyl]propanoate?
The InChIKey is FHRSHSOEWXUORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c18-11-13-1-6-14(7-2-13)17(21)22-15-8-3-12(4-9-15)5-10-16(19)20/h3-4,8-9,13-14H,1-2,5-7,10-11,18H2,(H,19,20).
What are the key properties of 3-[4-[4-(azaniumylmethyl)cyclohexanecarbonyl]oxyphenyl]propanoate?
3-[4-[4-(azaniumylmethyl)cyclohexanecarbonyl]oxyphenyl]propanoate has a molecular weight of 305.37 g/mol, XLogP of 0.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(azaniumylmethyl)cyclohexanecarbonyl]oxyphenyl]propanoate is sourced from PubChem (CID 25201854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).