(Z)-6-[(2R,3S)-3-[[(4-chloro-2-methylphenyl)methylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid

C23H32ClNO2 — CID 59956753

IUPAC(Z)-6-[(2R,3S)-3-[[(4-chloro-2-methylphenyl)methylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid
SMILESCc1cc(Cl)ccc1CNC[C@H]1C2CCC(CC2)[C@@H]1/C=C\CCCC(=O)O
InChIInChI=1S/C23H32ClNO2/c1-16-13-20(24)12-11-19(16)14-25-15-22-18-9-7-17(8-10-18)21(22)5-3-2-4-6-23(26)27/h3,5,11-13,17-18,21-22,25H,2,4,6-10,14-15H2,1H3,(H,26,27)/b5-3-/t17?,18?,21-,22-/m0/s1
InChIKeyMLHLNNQQANDEIZ-VNXCPOCISA-N
MW389.97 g/mol
LogP5.60
Rot. Bonds9

About (Z)-6-[(2R,3S)-3-[[(4-chloro-2-methylphenyl)methylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid

(Z)-6-[(2R,3S)-3-[[(4-chloro-2-methylphenyl)methylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid (PubChem CID 59956753) has the molecular formula C23H32ClNO2 and a molecular weight of 389.97 g/mol. Its IUPAC name is (Z)-6-[(2R,3S)-3-[[(4-chloro-2-methylphenyl)methylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid.

Molecular Properties

Compound Name(Z)-6-[(2R,3S)-3-[[(4-chloro-2-methylphenyl)methylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid
PubChem CID59956753
Molecular FormulaC23H32ClNO2
Molecular Weight389.97 g/mol
Exact Mass389.21
IUPAC Name(Z)-6-[(2R,3S)-3-[[(4-chloro-2-methylphenyl)methylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid
SMILESCc1cc(Cl)ccc1CNC[C@H]1C2CCC(CC2)[C@@H]1/C=C\CCCC(=O)O
InChIInChI=1S/C23H32ClNO2/c1-16-13-20(24)12-11-19(16)14-25-15-22-18-9-7-17(8-10-18)21(22)5-3-2-4-6-23(26)27/h3,5,11-13,17-18,21-22,25H,2,4,6-10,14-15H2,1H3,(H,26,27)/b5-3-/t17?,18?,21-,22-/m0/s1
InChIKeyMLHLNNQQANDEIZ-VNXCPOCISA-N
XLogP5.60
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.97
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-6-[(2R,3S)-3-[[(4-chloro-2-methylphenyl)methylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid?
The IUPAC name of (Z)-6-[(2R,3S)-3-[[(4-chloro-2-methylphenyl)methylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid (CID 59956753) is (Z)-6-[(2R,3S)-3-[[(4-chloro-2-methylphenyl)methylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid.
What is the SMILES notation for (Z)-6-[(2R,3S)-3-[[(4-chloro-2-methylphenyl)methylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid?
The canonical SMILES for (Z)-6-[(2R,3S)-3-[[(4-chloro-2-methylphenyl)methylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid is Cc1cc(Cl)ccc1CNC[C@H]1C2CCC(CC2)[C@@H]1/C=C\CCCC(=O)O.
What is the InChIKey of (Z)-6-[(2R,3S)-3-[[(4-chloro-2-methylphenyl)methylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid?
The InChIKey is MLHLNNQQANDEIZ-VNXCPOCISA-N. The full InChI is InChI=1S/C23H32ClNO2/c1-16-13-20(24)12-11-19(16)14-25-15-22-18-9-7-17(8-10-18)21(22)5-3-2-4-6-23(26)27/h3,5,11-13,17-18,21-22,25H,2,4,6-10,14-15H2,1H3,(H,26,27)/b5-3-/t17?,18?,21-,22-/m0/s1.
What are the key properties of (Z)-6-[(2R,3S)-3-[[(4-chloro-2-methylphenyl)methylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid?
(Z)-6-[(2R,3S)-3-[[(4-chloro-2-methylphenyl)methylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid has a molecular weight of 389.97 g/mol, XLogP of 5.60, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-[(2R,3S)-3-[[(4-chloro-2-methylphenyl)methylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid is sourced from PubChem (CID 59956753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).