methyl 8-(3-fluoropropyl)-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-8-azabicyclo[3.2.1]octane-2-carboxylate;methyl 8-(3-fluoropropyl)-3-(oxycyanomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;prop-1-yne

C34H50F2N4O6 — CID 160523197

IUPACmethyl 8-(3-fluoropropyl)-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-8-azabicyclo[3.2.1]octane-2-carboxylate;methyl 8-(3-fluoropropyl)-3-(oxycyanomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;prop-1-yne
SMILESC#CC.COC(=O)C1C(CC#[N+][O-])CC2CCC1N2CCCF.COC(=O)C1C(Cc2cc(C)on2)CC2CCC1N2CCCF
InChIInChI=1S/C17H25FN2O3.C14H21FN2O3.C3H4/c1-11-8-13(19-23-11)9-12-10-14-4-5-15(16(12)17(21)22-2)20(14)7-3-6-18;1-20-14(18)13-10(5-7-16-19)9-11-3-4-12(13)17(11)8-2-6-15;1-3-2/h8,12,14-16H,3-7,9-10H2,1-2H3;10-13H,2-6,8-9H2,1H3;1H,2H3
InChIKeyQUNYHNZATITCRD-UHFFFAOYSA-N
MW648.79 g/mol
LogP5.38
Rot. Bonds11

About methyl 8-(3-fluoropropyl)-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-8-azabicyclo[3.2.1]octane-2-carboxylate;methyl 8-(3-fluoropropyl)-3-(oxycyanomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;prop-1-yne

methyl 8-(3-fluoropropyl)-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-8-azabicyclo[3.2.1]octane-2-carboxylate;methyl 8-(3-fluoropropyl)-3-(oxycyanomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;prop-1-yne (PubChem CID 160523197) has the molecular formula C34H50F2N4O6 and a molecular weight of 648.79 g/mol. Its IUPAC name is methyl 8-(3-fluoropropyl)-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-8-azabicyclo[3.2.1]octane-2-carboxylate;methyl 8-(3-fluoropropyl)-3-(oxycyanomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;prop-1-yne.

Molecular Properties

Compound Namemethyl 8-(3-fluoropropyl)-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-8-azabicyclo[3.2.1]octane-2-carboxylate;methyl 8-(3-fluoropropyl)-3-(oxycyanomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;prop-1-yne
PubChem CID160523197
Molecular FormulaC34H50F2N4O6
Molecular Weight648.79 g/mol
Exact Mass648.37
IUPAC Namemethyl 8-(3-fluoropropyl)-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-8-azabicyclo[3.2.1]octane-2-carboxylate;methyl 8-(3-fluoropropyl)-3-(oxycyanomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;prop-1-yne
SMILESC#CC.COC(=O)C1C(CC#[N+][O-])CC2CCC1N2CCCF.COC(=O)C1C(Cc2cc(C)on2)CC2CCC1N2CCCF
InChIInChI=1S/C17H25FN2O3.C14H21FN2O3.C3H4/c1-11-8-13(19-23-11)9-12-10-14-4-5-15(16(12)17(21)22-2)20(14)7-3-6-18;1-20-14(18)13-10(5-7-16-19)9-11-3-4-12(13)17(11)8-2-6-15;1-3-2/h8,12,14-16H,3-7,9-10H2,1-2H3;10-13H,2-6,8-9H2,1H3;1H,2H3
InChIKeyQUNYHNZATITCRD-UHFFFAOYSA-N
XLogP5.38
TPSA112.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.79
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 8-(3-fluoropropyl)-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-8-azabicyclo[3.2.1]octane-2-carboxylate;methyl 8-(3-fluoropropyl)-3-(oxycyanomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;prop-1-yne with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 8-(3-fluoropropyl)-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-8-azabicyclo[3.2.1]octane-2-carboxylate;methyl 8-(3-fluoropropyl)-3-(oxycyanomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;prop-1-yne?
The IUPAC name of methyl 8-(3-fluoropropyl)-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-8-azabicyclo[3.2.1]octane-2-carboxylate;methyl 8-(3-fluoropropyl)-3-(oxycyanomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;prop-1-yne (CID 160523197) is methyl 8-(3-fluoropropyl)-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-8-azabicyclo[3.2.1]octane-2-carboxylate;methyl 8-(3-fluoropropyl)-3-(oxycyanomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;prop-1-yne.
What is the SMILES notation for methyl 8-(3-fluoropropyl)-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-8-azabicyclo[3.2.1]octane-2-carboxylate;methyl 8-(3-fluoropropyl)-3-(oxycyanomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;prop-1-yne?
The canonical SMILES for methyl 8-(3-fluoropropyl)-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-8-azabicyclo[3.2.1]octane-2-carboxylate;methyl 8-(3-fluoropropyl)-3-(oxycyanomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;prop-1-yne is C#CC.COC(=O)C1C(CC#[N+][O-])CC2CCC1N2CCCF.COC(=O)C1C(Cc2cc(C)on2)CC2CCC1N2CCCF.
What is the InChIKey of methyl 8-(3-fluoropropyl)-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-8-azabicyclo[3.2.1]octane-2-carboxylate;methyl 8-(3-fluoropropyl)-3-(oxycyanomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;prop-1-yne?
The InChIKey is QUNYHNZATITCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O3.C14H21FN2O3.C3H4/c1-11-8-13(19-23-11)9-12-10-14-4-5-15(16(12)17(21)22-2)20(14)7-3-6-18;1-20-14(18)13-10(5-7-16-19)9-11-3-4-12(13)17(11)8-2-6-15;1-3-2/h8,12,14-16H,3-7,9-10H2,1-2H3;10-13H,2-6,8-9H2,1H3;1H,2H3.
What are the key properties of methyl 8-(3-fluoropropyl)-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-8-azabicyclo[3.2.1]octane-2-carboxylate;methyl 8-(3-fluoropropyl)-3-(oxycyanomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;prop-1-yne?
methyl 8-(3-fluoropropyl)-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-8-azabicyclo[3.2.1]octane-2-carboxylate;methyl 8-(3-fluoropropyl)-3-(oxycyanomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;prop-1-yne has a molecular weight of 648.79 g/mol, XLogP of 5.38, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(3-fluoropropyl)-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-8-azabicyclo[3.2.1]octane-2-carboxylate;methyl 8-(3-fluoropropyl)-3-(oxycyanomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;prop-1-yne is sourced from PubChem (CID 160523197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).