methyl 3-(4-fluorophenyl)-8-[2-[(Z,6S,7S)-7-hydroxydodec-3-en-6-yl]oxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-2-carboxylate

C29H42FNO5 — CID 118032814

About methyl 3-(4-fluorophenyl)-8-[2-[(Z,6S,7S)-7-hydroxydodec-3-en-6-yl]oxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl 3-(4-fluorophenyl)-8-[2-[(Z,6S,7S)-7-hydroxydodec-3-en-6-yl]oxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 118032814) has the molecular formula C29H42FNO5 and a molecular weight of 503.66 g/mol. Its IUPAC name is methyl 3-(4-fluorophenyl)-8-[2-[(Z,6S,7S)-7-hydroxydodec-3-en-6-yl]oxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-(4-fluorophenyl)-8-[2-[(Z,6S,7S)-7-hydroxydodec-3-en-6-yl]oxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
• PubChem CID: 118032814
• Molecular Formula: C29H42FNO5
• Molecular Weight: 503.66 g/mol
• Exact Mass: 503.30
• IUPAC Name: methyl 3-(4-fluorophenyl)-8-[2-[(Z,6S,7S)-7-hydroxydodec-3-en-6-yl]oxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
• SMILES: CC/C=C\C[C@H](OC(=O)CN1C2CCC1C(C(=O)OC)C(c1ccc(F)cc1)C2)[C@@H](O)CCCCC
• InChI: InChI=1S/C29H42FNO5/c1-4-6-8-10-25(32)26(11-9-7-5-2)36-27(33)19-31-22-16-17-24(31)28(29(34)35-3)23(18-22)20-12-14-21(30)15-13-20/h7,9,12-15,22-26,28,32H,4-6,8,10-11,16-19H2,1-3H3/b9-7-/t22?,23?,24?,25-,26-,28?/m0/s1
• InChIKey: IZEVFZDJUPMMGJ-ZMPKPYDNSA-N
• XLogP: 5.14
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.66
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-fluorophenyl)-8-[2-[(Z,6S,7S)-7-hydroxydodec-3-en-6-yl]oxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?

The IUPAC name of methyl 3-(4-fluorophenyl)-8-[2-[(Z,6S,7S)-7-hydroxydodec-3-en-6-yl]oxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 118032814) is methyl 3-(4-fluorophenyl)-8-[2-[(Z,6S,7S)-7-hydroxydodec-3-en-6-yl]oxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-2-carboxylate.

What is the SMILES notation for methyl 3-(4-fluorophenyl)-8-[2-[(Z,6S,7S)-7-hydroxydodec-3-en-6-yl]oxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?

The canonical SMILES for methyl 3-(4-fluorophenyl)-8-[2-[(Z,6S,7S)-7-hydroxydodec-3-en-6-yl]oxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-2-carboxylate is CC/C=C\C[C@H](OC(=O)CN1C2CCC1C(C(=O)OC)C(c1ccc(F)cc1)C2)[C@@H](O)CCCCC.

What is the InChIKey of methyl 3-(4-fluorophenyl)-8-[2-[(Z,6S,7S)-7-hydroxydodec-3-en-6-yl]oxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?

The InChIKey is IZEVFZDJUPMMGJ-ZMPKPYDNSA-N. The full InChI is InChI=1S/C29H42FNO5/c1-4-6-8-10-25(32)26(11-9-7-5-2)36-27(33)19-31-22-16-17-24(31)28(29(34)35-3)23(18-22)20-12-14-21(30)15-13-20/h7,9,12-15,22-26,28,32H,4-6,8,10-11,16-19H2,1-3H3/b9-7-/t22?,23?,24?,25-,26-,28?/m0/s1.

What are the key properties of methyl 3-(4-fluorophenyl)-8-[2-[(Z,6S,7S)-7-hydroxydodec-3-en-6-yl]oxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?

methyl 3-(4-fluorophenyl)-8-[2-[(Z,6S,7S)-7-hydroxydodec-3-en-6-yl]oxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 503.66 g/mol, XLogP of 5.14, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(4-fluorophenyl)-8-[2-[(Z,6S,7S)-7-hydroxydodec-3-en-6-yl]oxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 118032814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).