(Z)-7-[(1R,2R,3S,5S)-2-benzamido-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid

C23H31NO3 — CID 10595288

IUPAC(Z)-7-[(1R,2R,3S,5S)-2-benzamido-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
SMILESCC1(C)[C@H]2C[C@H](C/C=C\CCCC(=O)O)[C@@H](NC(=O)c3ccccc3)[C@@H]1C2
InChIInChI=1S/C23H31NO3/c1-23(2)18-14-17(12-6-3-4-9-13-20(25)26)21(19(23)15-18)24-22(27)16-10-7-5-8-11-16/h3,5-8,10-11,17-19,21H,4,9,12-15H2,1-2H3,(H,24,27)(H,25,26)/b6-3-/t17-,18-,19-,21+/m0/s1
InChIKeyMIWWWWRKAQVMDU-YKEBRPLOSA-N
MW369.51 g/mol
LogP4.67
Rot. Bonds8

About (Z)-7-[(1R,2R,3S,5S)-2-benzamido-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid

(Z)-7-[(1R,2R,3S,5S)-2-benzamido-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid (PubChem CID 10595288) has the molecular formula C23H31NO3 and a molecular weight of 369.51 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3S,5S)-2-benzamido-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,3S,5S)-2-benzamido-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
PubChem CID10595288
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC Name(Z)-7-[(1R,2R,3S,5S)-2-benzamido-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
SMILESCC1(C)[C@H]2C[C@H](C/C=C\CCCC(=O)O)[C@@H](NC(=O)c3ccccc3)[C@@H]1C2
InChIInChI=1S/C23H31NO3/c1-23(2)18-14-17(12-6-3-4-9-13-20(25)26)21(19(23)15-18)24-22(27)16-10-7-5-8-11-16/h3,5-8,10-11,17-19,21H,4,9,12-15H2,1-2H3,(H,24,27)(H,25,26)/b6-3-/t17-,18-,19-,21+/m0/s1
InChIKeyMIWWWWRKAQVMDU-YKEBRPLOSA-N
XLogP4.67
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 54.67
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)-7-[(1R,2R,3S,5S)-2-benzamido-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R,3S,5S)-2-benzamido-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid (CID 10595288) is (Z)-7-[(1R,2R,3S,5S)-2-benzamido-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,3S,5S)-2-benzamido-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,3S,5S)-2-benzamido-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid is CC1(C)[C@H]2C[C@H](C/C=C\CCCC(=O)O)[C@@H](NC(=O)c3ccccc3)[C@@H]1C2.
What is the InChIKey of (Z)-7-[(1R,2R,3S,5S)-2-benzamido-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid?
The InChIKey is MIWWWWRKAQVMDU-YKEBRPLOSA-N. The full InChI is InChI=1S/C23H31NO3/c1-23(2)18-14-17(12-6-3-4-9-13-20(25)26)21(19(23)15-18)24-22(27)16-10-7-5-8-11-16/h3,5-8,10-11,17-19,21H,4,9,12-15H2,1-2H3,(H,24,27)(H,25,26)/b6-3-/t17-,18-,19-,21+/m0/s1.
What are the key properties of (Z)-7-[(1R,2R,3S,5S)-2-benzamido-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid?
(Z)-7-[(1R,2R,3S,5S)-2-benzamido-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid has a molecular weight of 369.51 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,3S,5S)-2-benzamido-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid is sourced from PubChem (CID 10595288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).