6-[1-carbamoyl-3-(2-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]hexanoic acid

C23H33NO3 — CID 70466935

IUPAC6-[1-carbamoyl-3-(2-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]hexanoic acid
SMILESCC(CC1C2CCC(C(N)=O)(C2)C1CCCCCC(=O)O)c1ccccc1
InChIInChI=1S/C23H33NO3/c1-16(17-8-4-2-5-9-17)14-19-18-12-13-23(15-18,22(24)27)20(19)10-6-3-7-11-21(25)26/h2,4-5,8-9,16,18-20H,3,6-7,10-15H2,1H3,(H2,24,27)(H,25,26)
InChIKeyDCQRHKLVGZWUCR-UHFFFAOYSA-N
MW371.52 g/mol
LogP4.73
Rot. Bonds10

About 6-[1-carbamoyl-3-(2-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]hexanoic acid

6-[1-carbamoyl-3-(2-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]hexanoic acid (PubChem CID 70466935) has the molecular formula C23H33NO3 and a molecular weight of 371.52 g/mol. Its IUPAC name is 6-[1-carbamoyl-3-(2-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]hexanoic acid.

Molecular Properties

Compound Name6-[1-carbamoyl-3-(2-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]hexanoic acid
PubChem CID70466935
Molecular FormulaC23H33NO3
Molecular Weight371.52 g/mol
Exact Mass371.25
IUPAC Name6-[1-carbamoyl-3-(2-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]hexanoic acid
SMILESCC(CC1C2CCC(C(N)=O)(C2)C1CCCCCC(=O)O)c1ccccc1
InChIInChI=1S/C23H33NO3/c1-16(17-8-4-2-5-9-17)14-19-18-12-13-23(15-18,22(24)27)20(19)10-6-3-7-11-21(25)26/h2,4-5,8-9,16,18-20H,3,6-7,10-15H2,1H3,(H2,24,27)(H,25,26)
InChIKeyDCQRHKLVGZWUCR-UHFFFAOYSA-N
XLogP4.73
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.52
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[1-carbamoyl-3-(2-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]hexanoic acid?
The IUPAC name of 6-[1-carbamoyl-3-(2-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]hexanoic acid (CID 70466935) is 6-[1-carbamoyl-3-(2-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]hexanoic acid.
What is the SMILES notation for 6-[1-carbamoyl-3-(2-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]hexanoic acid?
The canonical SMILES for 6-[1-carbamoyl-3-(2-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]hexanoic acid is CC(CC1C2CCC(C(N)=O)(C2)C1CCCCCC(=O)O)c1ccccc1.
What is the InChIKey of 6-[1-carbamoyl-3-(2-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]hexanoic acid?
The InChIKey is DCQRHKLVGZWUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO3/c1-16(17-8-4-2-5-9-17)14-19-18-12-13-23(15-18,22(24)27)20(19)10-6-3-7-11-21(25)26/h2,4-5,8-9,16,18-20H,3,6-7,10-15H2,1H3,(H2,24,27)(H,25,26).
What are the key properties of 6-[1-carbamoyl-3-(2-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]hexanoic acid?
6-[1-carbamoyl-3-(2-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]hexanoic acid has a molecular weight of 371.52 g/mol, XLogP of 4.73, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-carbamoyl-3-(2-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]hexanoic acid is sourced from PubChem (CID 70466935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).