(Z)-7-[(2R)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-4-oxoazetidin-1-yl]hept-5-enoic acid

C23H31NO4 — CID 11963071

IUPAC(Z)-7-[(2R)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-4-oxoazetidin-1-yl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\CN1C(=O)C[C@@H]1c1ccc(C(O)C2CCCCC2)cc1
InChIInChI=1S/C23H31NO4/c25-21-16-20(24(21)15-7-2-1-6-10-22(26)27)17-11-13-19(14-12-17)23(28)18-8-4-3-5-9-18/h2,7,11-14,18,20,23,28H,1,3-6,8-10,15-16H2,(H,26,27)/b7-2-/t20-,23?/m1/s1
InChIKeyLEJNDXDNRPGNGJ-QMGMJBIVSA-N
MW385.50 g/mol
LogP4.38
Rot. Bonds9

About (Z)-7-[(2R)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-4-oxoazetidin-1-yl]hept-5-enoic acid

(Z)-7-[(2R)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-4-oxoazetidin-1-yl]hept-5-enoic acid (PubChem CID 11963071) has the molecular formula C23H31NO4 and a molecular weight of 385.50 g/mol. Its IUPAC name is (Z)-7-[(2R)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-4-oxoazetidin-1-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(2R)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-4-oxoazetidin-1-yl]hept-5-enoic acid
PubChem CID11963071
Molecular FormulaC23H31NO4
Molecular Weight385.50 g/mol
Exact Mass385.23
IUPAC Name(Z)-7-[(2R)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-4-oxoazetidin-1-yl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\CN1C(=O)C[C@@H]1c1ccc(C(O)C2CCCCC2)cc1
InChIInChI=1S/C23H31NO4/c25-21-16-20(24(21)15-7-2-1-6-10-22(26)27)17-11-13-19(14-12-17)23(28)18-8-4-3-5-9-18/h2,7,11-14,18,20,23,28H,1,3-6,8-10,15-16H2,(H,26,27)/b7-2-/t20-,23?/m1/s1
InChIKeyLEJNDXDNRPGNGJ-QMGMJBIVSA-N
XLogP4.38
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-7-[(2R)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-4-oxoazetidin-1-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(2R)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-4-oxoazetidin-1-yl]hept-5-enoic acid (CID 11963071) is (Z)-7-[(2R)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-4-oxoazetidin-1-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(2R)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-4-oxoazetidin-1-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(2R)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-4-oxoazetidin-1-yl]hept-5-enoic acid is O=C(O)CCC/C=C\CN1C(=O)C[C@@H]1c1ccc(C(O)C2CCCCC2)cc1.
What is the InChIKey of (Z)-7-[(2R)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-4-oxoazetidin-1-yl]hept-5-enoic acid?
The InChIKey is LEJNDXDNRPGNGJ-QMGMJBIVSA-N. The full InChI is InChI=1S/C23H31NO4/c25-21-16-20(24(21)15-7-2-1-6-10-22(26)27)17-11-13-19(14-12-17)23(28)18-8-4-3-5-9-18/h2,7,11-14,18,20,23,28H,1,3-6,8-10,15-16H2,(H,26,27)/b7-2-/t20-,23?/m1/s1.
What are the key properties of (Z)-7-[(2R)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-4-oxoazetidin-1-yl]hept-5-enoic acid?
(Z)-7-[(2R)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-4-oxoazetidin-1-yl]hept-5-enoic acid has a molecular weight of 385.50 g/mol, XLogP of 4.38, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(2R)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-4-oxoazetidin-1-yl]hept-5-enoic acid is sourced from PubChem (CID 11963071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).