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

C29H42FNO5 — CID 123444997

IUPACmethyl 3-(4-fluorophenyl)-8-[2-[(6S,7S)-7-hydroxydodec-3-en-6-yl]oxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCCC=CC[C@H](OC(=O)CN1C2CCC1C(C(=O)OC)C(c1ccc(F)cc1)C2)[C@@H](O)CCCCC
InChIInChI=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/t22?,23?,24?,25-,26-,28?/m0/s1
InChIKeyIZEVFZDJUPMMGJ-FJIFPHPRSA-N
MW503.66 g/mol
LogP5.14
Rot. Bonds13

About methyl 3-(4-fluorophenyl)-8-[2-[(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-[(6S,7S)-7-hydroxydodec-3-en-6-yl]oxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 123444997) has the molecular formula C29H42FNO5 and a molecular weight of 503.66 g/mol. Its IUPAC name is methyl 3-(4-fluorophenyl)-8-[2-[(6S,7S)-7-hydroxydodec-3-en-6-yl]oxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-fluorophenyl)-8-[2-[(6S,7S)-7-hydroxydodec-3-en-6-yl]oxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID123444997
Molecular FormulaC29H42FNO5
Molecular Weight503.66 g/mol
Exact Mass503.30
IUPAC Namemethyl 3-(4-fluorophenyl)-8-[2-[(6S,7S)-7-hydroxydodec-3-en-6-yl]oxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCCC=CC[C@H](OC(=O)CN1C2CCC1C(C(=O)OC)C(c1ccc(F)cc1)C2)[C@@H](O)CCCCC
InChIInChI=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/t22?,23?,24?,25-,26-,28?/m0/s1
InChIKeyIZEVFZDJUPMMGJ-FJIFPHPRSA-N
XLogP5.14
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.66
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-fluorophenyl)-8-[2-[(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-[(6S,7S)-7-hydroxydodec-3-en-6-yl]oxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 123444997) is methyl 3-(4-fluorophenyl)-8-[2-[(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-[(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-[(6S,7S)-7-hydroxydodec-3-en-6-yl]oxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-2-carboxylate is CCC=CC[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-[(6S,7S)-7-hydroxydodec-3-en-6-yl]oxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is IZEVFZDJUPMMGJ-FJIFPHPRSA-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/t22?,23?,24?,25-,26-,28?/m0/s1.
What are the key properties of methyl 3-(4-fluorophenyl)-8-[2-[(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-[(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-[(6S,7S)-7-hydroxydodec-3-en-6-yl]oxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 123444997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).