[4-(4-hydroxycyclohexanecarbonyl)oxyphenyl] 4-aminocyclohexane-1-carboxylate

C20H27NO5 — CID 163578474

IUPAC[4-(4-hydroxycyclohexanecarbonyl)oxyphenyl] 4-aminocyclohexane-1-carboxylate
SMILESNC1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(O)CC3)cc2)CC1
InChIInChI=1S/C20H27NO5/c21-15-5-1-13(2-6-15)19(23)25-17-9-11-18(12-10-17)26-20(24)14-3-7-16(22)8-4-14/h9-16,22H,1-8,21H2
InChIKeyGFOFBQSQNZFBKG-UHFFFAOYSA-N
MW361.44 g/mol
LogP2.57
Rot. Bonds4

About [4-(4-hydroxycyclohexanecarbonyl)oxyphenyl] 4-aminocyclohexane-1-carboxylate

[4-(4-hydroxycyclohexanecarbonyl)oxyphenyl] 4-aminocyclohexane-1-carboxylate (PubChem CID 163578474) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is [4-(4-hydroxycyclohexanecarbonyl)oxyphenyl] 4-aminocyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(4-hydroxycyclohexanecarbonyl)oxyphenyl] 4-aminocyclohexane-1-carboxylate
PubChem CID163578474
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Name[4-(4-hydroxycyclohexanecarbonyl)oxyphenyl] 4-aminocyclohexane-1-carboxylate
SMILESNC1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(O)CC3)cc2)CC1
InChIInChI=1S/C20H27NO5/c21-15-5-1-13(2-6-15)19(23)25-17-9-11-18(12-10-17)26-20(24)14-3-7-16(22)8-4-14/h9-16,22H,1-8,21H2
InChIKeyGFOFBQSQNZFBKG-UHFFFAOYSA-N
XLogP2.57
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 [4-(4-hydroxycyclohexanecarbonyl)oxyphenyl] 4-aminocyclohexane-1-carboxylate?
The IUPAC name of [4-(4-hydroxycyclohexanecarbonyl)oxyphenyl] 4-aminocyclohexane-1-carboxylate (CID 163578474) is [4-(4-hydroxycyclohexanecarbonyl)oxyphenyl] 4-aminocyclohexane-1-carboxylate.
What is the SMILES notation for [4-(4-hydroxycyclohexanecarbonyl)oxyphenyl] 4-aminocyclohexane-1-carboxylate?
The canonical SMILES for [4-(4-hydroxycyclohexanecarbonyl)oxyphenyl] 4-aminocyclohexane-1-carboxylate is NC1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(O)CC3)cc2)CC1.
What is the InChIKey of [4-(4-hydroxycyclohexanecarbonyl)oxyphenyl] 4-aminocyclohexane-1-carboxylate?
The InChIKey is GFOFBQSQNZFBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO5/c21-15-5-1-13(2-6-15)19(23)25-17-9-11-18(12-10-17)26-20(24)14-3-7-16(22)8-4-14/h9-16,22H,1-8,21H2.
What are the key properties of [4-(4-hydroxycyclohexanecarbonyl)oxyphenyl] 4-aminocyclohexane-1-carboxylate?
[4-(4-hydroxycyclohexanecarbonyl)oxyphenyl] 4-aminocyclohexane-1-carboxylate has a molecular weight of 361.44 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-hydroxycyclohexanecarbonyl)oxyphenyl] 4-aminocyclohexane-1-carboxylate is sourced from PubChem (CID 163578474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).