methyl 7-[(1R,2R,5S)-2-[4-(2-fluorophenoxy)-3-methyl-3-(methylamino)but-1-enyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]hept-5-enoate

C25H37FN2O5 — CID 91253512

IUPACmethyl 7-[(1R,2R,5S)-2-[4-(2-fluorophenoxy)-3-methyl-3-(methylamino)but-1-enyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]hept-5-enoate
SMILESCNC(C)(C=C[C@H]1C(NO)C[C@H](O)[C@@H]1CC=CCCCC(=O)OC)COc1ccccc1F
InChIInChI=1S/C25H37FN2O5/c1-25(27-2,17-33-23-12-9-8-11-20(23)26)15-14-18-19(22(29)16-21(18)28-31)10-6-4-5-7-13-24(30)32-3/h4,6,8-9,11-12,14-15,18-19,21-22,27-29,31H,5,7,10,13,16-17H2,1-3H3/t18-,19-,21?,22+,25?/m1/s1
InChIKeyMJXTYVUIIRHIMW-YSYZBNQPSA-N
MW464.58 g/mol
LogP3.37
Rot. Bonds13

About methyl 7-[(1R,2R,5S)-2-[4-(2-fluorophenoxy)-3-methyl-3-(methylamino)but-1-enyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]hept-5-enoate

methyl 7-[(1R,2R,5S)-2-[4-(2-fluorophenoxy)-3-methyl-3-(methylamino)but-1-enyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]hept-5-enoate (PubChem CID 91253512) has the molecular formula C25H37FN2O5 and a molecular weight of 464.58 g/mol. Its IUPAC name is methyl 7-[(1R,2R,5S)-2-[4-(2-fluorophenoxy)-3-methyl-3-(methylamino)but-1-enyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,5S)-2-[4-(2-fluorophenoxy)-3-methyl-3-(methylamino)but-1-enyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]hept-5-enoate
PubChem CID91253512
Molecular FormulaC25H37FN2O5
Molecular Weight464.58 g/mol
Exact Mass464.27
IUPAC Namemethyl 7-[(1R,2R,5S)-2-[4-(2-fluorophenoxy)-3-methyl-3-(methylamino)but-1-enyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]hept-5-enoate
SMILESCNC(C)(C=C[C@H]1C(NO)C[C@H](O)[C@@H]1CC=CCCCC(=O)OC)COc1ccccc1F
InChIInChI=1S/C25H37FN2O5/c1-25(27-2,17-33-23-12-9-8-11-20(23)26)15-14-18-19(22(29)16-21(18)28-31)10-6-4-5-7-13-24(30)32-3/h4,6,8-9,11-12,14-15,18-19,21-22,27-29,31H,5,7,10,13,16-17H2,1-3H3/t18-,19-,21?,22+,25?/m1/s1
InChIKeyMJXTYVUIIRHIMW-YSYZBNQPSA-N
XLogP3.37
TPSA100.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.58
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R,5S)-2-[4-(2-fluorophenoxy)-3-methyl-3-(methylamino)but-1-enyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]hept-5-enoate?
The IUPAC name of methyl 7-[(1R,2R,5S)-2-[4-(2-fluorophenoxy)-3-methyl-3-(methylamino)but-1-enyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]hept-5-enoate (CID 91253512) is methyl 7-[(1R,2R,5S)-2-[4-(2-fluorophenoxy)-3-methyl-3-(methylamino)but-1-enyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl 7-[(1R,2R,5S)-2-[4-(2-fluorophenoxy)-3-methyl-3-(methylamino)but-1-enyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]hept-5-enoate?
The canonical SMILES for methyl 7-[(1R,2R,5S)-2-[4-(2-fluorophenoxy)-3-methyl-3-(methylamino)but-1-enyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]hept-5-enoate is CNC(C)(C=C[C@H]1C(NO)C[C@H](O)[C@@H]1CC=CCCCC(=O)OC)COc1ccccc1F.
What is the InChIKey of methyl 7-[(1R,2R,5S)-2-[4-(2-fluorophenoxy)-3-methyl-3-(methylamino)but-1-enyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]hept-5-enoate?
The InChIKey is MJXTYVUIIRHIMW-YSYZBNQPSA-N. The full InChI is InChI=1S/C25H37FN2O5/c1-25(27-2,17-33-23-12-9-8-11-20(23)26)15-14-18-19(22(29)16-21(18)28-31)10-6-4-5-7-13-24(30)32-3/h4,6,8-9,11-12,14-15,18-19,21-22,27-29,31H,5,7,10,13,16-17H2,1-3H3/t18-,19-,21?,22+,25?/m1/s1.
What are the key properties of methyl 7-[(1R,2R,5S)-2-[4-(2-fluorophenoxy)-3-methyl-3-(methylamino)but-1-enyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]hept-5-enoate?
methyl 7-[(1R,2R,5S)-2-[4-(2-fluorophenoxy)-3-methyl-3-(methylamino)but-1-enyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]hept-5-enoate has a molecular weight of 464.58 g/mol, XLogP of 3.37, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R,5S)-2-[4-(2-fluorophenoxy)-3-methyl-3-(methylamino)but-1-enyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]hept-5-enoate is sourced from PubChem (CID 91253512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).