methyl 6-[[2-fluoro-4-(1,3-oxazol-5-ylmethoxycarbonylamino)phenyl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate

C20H22FN3O5 — CID 171824027

IUPACmethyl 6-[[2-fluoro-4-(1,3-oxazol-5-ylmethoxycarbonylamino)phenyl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCOC(=O)N1CC2(CC(Cc3ccc(NC(=O)OCc4cnco4)cc3F)C2)C1
InChIInChI=1S/C20H22FN3O5/c1-27-19(26)24-10-20(11-24)6-13(7-20)4-14-2-3-15(5-17(14)21)23-18(25)28-9-16-8-22-12-29-16/h2-3,5,8,12-13H,4,6-7,9-11H2,1H3,(H,23,25)
InChIKeyKEMHLRLXYVFBKS-UHFFFAOYSA-N
MW403.41 g/mol
LogP3.58
Rot. Bonds5

About methyl 6-[[2-fluoro-4-(1,3-oxazol-5-ylmethoxycarbonylamino)phenyl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate

methyl 6-[[2-fluoro-4-(1,3-oxazol-5-ylmethoxycarbonylamino)phenyl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 171824027) has the molecular formula C20H22FN3O5 and a molecular weight of 403.41 g/mol. Its IUPAC name is methyl 6-[[2-fluoro-4-(1,3-oxazol-5-ylmethoxycarbonylamino)phenyl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[2-fluoro-4-(1,3-oxazol-5-ylmethoxycarbonylamino)phenyl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID171824027
Molecular FormulaC20H22FN3O5
Molecular Weight403.41 g/mol
Exact Mass403.15
IUPAC Namemethyl 6-[[2-fluoro-4-(1,3-oxazol-5-ylmethoxycarbonylamino)phenyl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCOC(=O)N1CC2(CC(Cc3ccc(NC(=O)OCc4cnco4)cc3F)C2)C1
InChIInChI=1S/C20H22FN3O5/c1-27-19(26)24-10-20(11-24)6-13(7-20)4-14-2-3-15(5-17(14)21)23-18(25)28-9-16-8-22-12-29-16/h2-3,5,8,12-13H,4,6-7,9-11H2,1H3,(H,23,25)
InChIKeyKEMHLRLXYVFBKS-UHFFFAOYSA-N
XLogP3.58
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 6-[[2-fluoro-4-(1,3-oxazol-5-ylmethoxycarbonylamino)phenyl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[2-fluoro-4-(1,3-oxazol-5-ylmethoxycarbonylamino)phenyl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of methyl 6-[[2-fluoro-4-(1,3-oxazol-5-ylmethoxycarbonylamino)phenyl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate (CID 171824027) is methyl 6-[[2-fluoro-4-(1,3-oxazol-5-ylmethoxycarbonylamino)phenyl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for methyl 6-[[2-fluoro-4-(1,3-oxazol-5-ylmethoxycarbonylamino)phenyl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for methyl 6-[[2-fluoro-4-(1,3-oxazol-5-ylmethoxycarbonylamino)phenyl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate is COC(=O)N1CC2(CC(Cc3ccc(NC(=O)OCc4cnco4)cc3F)C2)C1.
What is the InChIKey of methyl 6-[[2-fluoro-4-(1,3-oxazol-5-ylmethoxycarbonylamino)phenyl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is KEMHLRLXYVFBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O5/c1-27-19(26)24-10-20(11-24)6-13(7-20)4-14-2-3-15(5-17(14)21)23-18(25)28-9-16-8-22-12-29-16/h2-3,5,8,12-13H,4,6-7,9-11H2,1H3,(H,23,25).
What are the key properties of methyl 6-[[2-fluoro-4-(1,3-oxazol-5-ylmethoxycarbonylamino)phenyl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate?
methyl 6-[[2-fluoro-4-(1,3-oxazol-5-ylmethoxycarbonylamino)phenyl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 403.41 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[2-fluoro-4-(1,3-oxazol-5-ylmethoxycarbonylamino)phenyl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 171824027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).