1-[[4-(4-methoxy-1-bicyclo[2.2.2]octanyl)phenyl]methylcarbamoyl]cyclopentane-1-carboxylic acid

C23H31NO4 — CID 18971236

IUPAC1-[[4-(4-methoxy-1-bicyclo[2.2.2]octanyl)phenyl]methylcarbamoyl]cyclopentane-1-carboxylic acid
SMILESCOC12CCC(c3ccc(CNC(=O)C4(C(=O)O)CCCC4)cc3)(CC1)CC2
InChIInChI=1S/C23H31NO4/c1-28-22-13-10-21(11-14-22,12-15-22)18-6-4-17(5-7-18)16-24-19(25)23(20(26)27)8-2-3-9-23/h4-7H,2-3,8-16H2,1H3,(H,24,25)(H,26,27)
InChIKeyDOPFHTRPKAFLQM-UHFFFAOYSA-N
MW385.50 g/mol
LogP3.94
Rot. Bonds6

About 1-[[4-(4-methoxy-1-bicyclo[2.2.2]octanyl)phenyl]methylcarbamoyl]cyclopentane-1-carboxylic acid

1-[[4-(4-methoxy-1-bicyclo[2.2.2]octanyl)phenyl]methylcarbamoyl]cyclopentane-1-carboxylic acid (PubChem CID 18971236) has the molecular formula C23H31NO4 and a molecular weight of 385.50 g/mol. Its IUPAC name is 1-[[4-(4-methoxy-1-bicyclo[2.2.2]octanyl)phenyl]methylcarbamoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(4-methoxy-1-bicyclo[2.2.2]octanyl)phenyl]methylcarbamoyl]cyclopentane-1-carboxylic acid
PubChem CID18971236
Molecular FormulaC23H31NO4
Molecular Weight385.50 g/mol
Exact Mass385.23
IUPAC Name1-[[4-(4-methoxy-1-bicyclo[2.2.2]octanyl)phenyl]methylcarbamoyl]cyclopentane-1-carboxylic acid
SMILESCOC12CCC(c3ccc(CNC(=O)C4(C(=O)O)CCCC4)cc3)(CC1)CC2
InChIInChI=1S/C23H31NO4/c1-28-22-13-10-21(11-14-22,12-15-22)18-6-4-17(5-7-18)16-24-19(25)23(20(26)27)8-2-3-9-23/h4-7H,2-3,8-16H2,1H3,(H,24,25)(H,26,27)
InChIKeyDOPFHTRPKAFLQM-UHFFFAOYSA-N
XLogP3.94
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-methoxy-1-bicyclo[2.2.2]octanyl)phenyl]methylcarbamoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[[4-(4-methoxy-1-bicyclo[2.2.2]octanyl)phenyl]methylcarbamoyl]cyclopentane-1-carboxylic acid (CID 18971236) is 1-[[4-(4-methoxy-1-bicyclo[2.2.2]octanyl)phenyl]methylcarbamoyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-(4-methoxy-1-bicyclo[2.2.2]octanyl)phenyl]methylcarbamoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[[4-(4-methoxy-1-bicyclo[2.2.2]octanyl)phenyl]methylcarbamoyl]cyclopentane-1-carboxylic acid is COC12CCC(c3ccc(CNC(=O)C4(C(=O)O)CCCC4)cc3)(CC1)CC2.
What is the InChIKey of 1-[[4-(4-methoxy-1-bicyclo[2.2.2]octanyl)phenyl]methylcarbamoyl]cyclopentane-1-carboxylic acid?
The InChIKey is DOPFHTRPKAFLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO4/c1-28-22-13-10-21(11-14-22,12-15-22)18-6-4-17(5-7-18)16-24-19(25)23(20(26)27)8-2-3-9-23/h4-7H,2-3,8-16H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 1-[[4-(4-methoxy-1-bicyclo[2.2.2]octanyl)phenyl]methylcarbamoyl]cyclopentane-1-carboxylic acid?
1-[[4-(4-methoxy-1-bicyclo[2.2.2]octanyl)phenyl]methylcarbamoyl]cyclopentane-1-carboxylic acid has a molecular weight of 385.50 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-methoxy-1-bicyclo[2.2.2]octanyl)phenyl]methylcarbamoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 18971236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).