methyl 3-[(5S)-3-[3-fluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate

C18H21FN2O4S — CID 157229886

IUPACmethyl 3-[(5S)-3-[3-fluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate
SMILESCOC(=O)CC[C@H]1CN(c2ccc(N3CC4(CSC4)C3)c(F)c2)C(=O)O1
InChIInChI=1S/C18H21FN2O4S/c1-24-16(22)5-3-13-7-21(17(23)25-13)12-2-4-15(14(19)6-12)20-8-18(9-20)10-26-11-18/h2,4,6,13H,3,5,7-11H2,1H3/t13-/m0/s1
InChIKeyRUPPWESHGMKGJX-ZDUSSCGKSA-N
MW380.44 g/mol
LogP2.66
Rot. Bonds5

About methyl 3-[(5S)-3-[3-fluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate

methyl 3-[(5S)-3-[3-fluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate (PubChem CID 157229886) has the molecular formula C18H21FN2O4S and a molecular weight of 380.44 g/mol. Its IUPAC name is methyl 3-[(5S)-3-[3-fluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(5S)-3-[3-fluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate
PubChem CID157229886
Molecular FormulaC18H21FN2O4S
Molecular Weight380.44 g/mol
Exact Mass380.12
IUPAC Namemethyl 3-[(5S)-3-[3-fluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate
SMILESCOC(=O)CC[C@H]1CN(c2ccc(N3CC4(CSC4)C3)c(F)c2)C(=O)O1
InChIInChI=1S/C18H21FN2O4S/c1-24-16(22)5-3-13-7-21(17(23)25-13)12-2-4-15(14(19)6-12)20-8-18(9-20)10-26-11-18/h2,4,6,13H,3,5,7-11H2,1H3/t13-/m0/s1
InChIKeyRUPPWESHGMKGJX-ZDUSSCGKSA-N
XLogP2.66
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

methyl N-[[(5S)-3-[3-fluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 126494437
methyl 3-[(5S)-3-[3-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate
CID 149052775
3-[3-fluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-5-(triazol-2-ylmethyl)-1,3-oxazolidin-2-one
CID 135148294
methyl 3-[(5S)-3-[3-fluoro-4-(3-oxo-3λ4-thia-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate
CID 148542033
(5S)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 58372627
(5R)-5-(1,2-dihydrotriazol-3-ylmethyl)-3-[3-fluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-1,3-oxazolidin-2-one
CID 126496143
methyl 2-[5-[2-fluoro-4-[(5S)-2-oxo-5-(3-oxobutyl)-1,3-oxazolidin-3-yl]phenyl]-1,2,5-oxadiazepan-2-yl]acetate
CID 157386542
3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 126496189
[3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamic acid
CID 126483798
(5S)-3-[3-fluoro-4-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 158114713
3-[3-[4-(3,3-dimethyl-4-oxopiperidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanamide
CID 69311804
methyl 3-[(5S)-3-[3-fluoro-4-[4-[2-(pyridine-3-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate
CID 58459522

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5S)-3-[3-fluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate?
The IUPAC name of methyl 3-[(5S)-3-[3-fluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate (CID 157229886) is methyl 3-[(5S)-3-[3-fluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate.
What is the SMILES notation for methyl 3-[(5S)-3-[3-fluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate?
The canonical SMILES for methyl 3-[(5S)-3-[3-fluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate is COC(=O)CC[C@H]1CN(c2ccc(N3CC4(CSC4)C3)c(F)c2)C(=O)O1.
What is the InChIKey of methyl 3-[(5S)-3-[3-fluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate?
The InChIKey is RUPPWESHGMKGJX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21FN2O4S/c1-24-16(22)5-3-13-7-21(17(23)25-13)12-2-4-15(14(19)6-12)20-8-18(9-20)10-26-11-18/h2,4,6,13H,3,5,7-11H2,1H3/t13-/m0/s1.
What are the key properties of methyl 3-[(5S)-3-[3-fluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate?
methyl 3-[(5S)-3-[3-fluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate has a molecular weight of 380.44 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5S)-3-[3-fluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate is sourced from PubChem (CID 157229886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).