(4-pyrrolidin-1-ylphenyl) 4-pentylcyclohexane-1-carboxylate

C22H33NO2 — CID 102132847

IUPAC(4-pyrrolidin-1-ylphenyl) 4-pentylcyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C(=O)Oc2ccc(N3CCCC3)cc2)CC1
InChIInChI=1S/C22H33NO2/c1-2-3-4-7-18-8-10-19(11-9-18)22(24)25-21-14-12-20(13-15-21)23-16-5-6-17-23/h12-15,18-19H,2-11,16-17H2,1H3
InChIKeyWGMKONMITBXCNR-UHFFFAOYSA-N
MW343.51 g/mol
LogP5.58
Rot. Bonds7

About (4-pyrrolidin-1-ylphenyl) 4-pentylcyclohexane-1-carboxylate

(4-pyrrolidin-1-ylphenyl) 4-pentylcyclohexane-1-carboxylate (PubChem CID 102132847) has the molecular formula C22H33NO2 and a molecular weight of 343.51 g/mol. Its IUPAC name is (4-pyrrolidin-1-ylphenyl) 4-pentylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-pyrrolidin-1-ylphenyl) 4-pentylcyclohexane-1-carboxylate
PubChem CID102132847
Molecular FormulaC22H33NO2
Molecular Weight343.51 g/mol
Exact Mass343.25
IUPAC Name(4-pyrrolidin-1-ylphenyl) 4-pentylcyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C(=O)Oc2ccc(N3CCCC3)cc2)CC1
InChIInChI=1S/C22H33NO2/c1-2-3-4-7-18-8-10-19(11-9-18)22(24)25-21-14-12-20(13-15-21)23-16-5-6-17-23/h12-15,18-19H,2-11,16-17H2,1H3
InChIKeyWGMKONMITBXCNR-UHFFFAOYSA-N
XLogP5.58
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.51
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate
CID 170898859
(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512
(4-pentanoyloxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 71328341
(4-acetyloxyphenyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 23334878
(4-acetyloxyphenyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 23334567
(4-propanoyloxyphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23334826
[4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 4-propylcyclohexane-1-carboxylate
CID 54472341
[4-(difluoromethoxy)phenyl] 4-pentylcyclohexane-1-carboxylate
CID 3126273
(4-sulfanylphenyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 19993052
[4-(1,1,2,2,2-pentafluoroethoxy)phenyl] 4-pentylcyclohexane-1-carboxylate
CID 18650596
[4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 4-heptylcyclohexane-1-carboxylate
CID 67884469

Frequently Asked Questions

What is the IUPAC name of (4-pyrrolidin-1-ylphenyl) 4-pentylcyclohexane-1-carboxylate?
The IUPAC name of (4-pyrrolidin-1-ylphenyl) 4-pentylcyclohexane-1-carboxylate (CID 102132847) is (4-pyrrolidin-1-ylphenyl) 4-pentylcyclohexane-1-carboxylate.
What is the SMILES notation for (4-pyrrolidin-1-ylphenyl) 4-pentylcyclohexane-1-carboxylate?
The canonical SMILES for (4-pyrrolidin-1-ylphenyl) 4-pentylcyclohexane-1-carboxylate is CCCCCC1CCC(C(=O)Oc2ccc(N3CCCC3)cc2)CC1.
What is the InChIKey of (4-pyrrolidin-1-ylphenyl) 4-pentylcyclohexane-1-carboxylate?
The InChIKey is WGMKONMITBXCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO2/c1-2-3-4-7-18-8-10-19(11-9-18)22(24)25-21-14-12-20(13-15-21)23-16-5-6-17-23/h12-15,18-19H,2-11,16-17H2,1H3.
What are the key properties of (4-pyrrolidin-1-ylphenyl) 4-pentylcyclohexane-1-carboxylate?
(4-pyrrolidin-1-ylphenyl) 4-pentylcyclohexane-1-carboxylate has a molecular weight of 343.51 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyrrolidin-1-ylphenyl) 4-pentylcyclohexane-1-carboxylate is sourced from PubChem (CID 102132847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).