(5S)-5-(aminomethyl)-3-[3,5-difluoro-4-(7-oxo-5-azaspiro[2.4]heptan-5-yl)phenyl]-1,3-oxazolidin-2-one

C16H17F2N3O3 — CID 70908944

IUPAC(5S)-5-(aminomethyl)-3-[3,5-difluoro-4-(7-oxo-5-azaspiro[2.4]heptan-5-yl)phenyl]-1,3-oxazolidin-2-one
SMILESNC[C@H]1CN(c2cc(F)c(N3CC(=O)C4(CC4)C3)c(F)c2)C(=O)O1
InChIInChI=1S/C16H17F2N3O3/c17-11-3-9(21-6-10(5-19)24-15(21)23)4-12(18)14(11)20-7-13(22)16(8-20)1-2-16/h3-4,10H,1-2,5-8,19H2/t10-/m0/s1
InChIKeyVXVPIPUEDRLXGS-JTQLQIEISA-N
MW337.33 g/mol
LogP1.42
Rot. Bonds3

About (5S)-5-(aminomethyl)-3-[3,5-difluoro-4-(7-oxo-5-azaspiro[2.4]heptan-5-yl)phenyl]-1,3-oxazolidin-2-one

(5S)-5-(aminomethyl)-3-[3,5-difluoro-4-(7-oxo-5-azaspiro[2.4]heptan-5-yl)phenyl]-1,3-oxazolidin-2-one (PubChem CID 70908944) has the molecular formula C16H17F2N3O3 and a molecular weight of 337.33 g/mol. Its IUPAC name is (5S)-5-(aminomethyl)-3-[3,5-difluoro-4-(7-oxo-5-azaspiro[2.4]heptan-5-yl)phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-5-(aminomethyl)-3-[3,5-difluoro-4-(7-oxo-5-azaspiro[2.4]heptan-5-yl)phenyl]-1,3-oxazolidin-2-one
PubChem CID70908944
Molecular FormulaC16H17F2N3O3
Molecular Weight337.33 g/mol
Exact Mass337.12
IUPAC Name(5S)-5-(aminomethyl)-3-[3,5-difluoro-4-(7-oxo-5-azaspiro[2.4]heptan-5-yl)phenyl]-1,3-oxazolidin-2-one
SMILESNC[C@H]1CN(c2cc(F)c(N3CC(=O)C4(CC4)C3)c(F)c2)C(=O)O1
InChIInChI=1S/C16H17F2N3O3/c17-11-3-9(21-6-10(5-19)24-15(21)23)4-12(18)14(11)20-7-13(22)16(8-20)1-2-16/h3-4,10H,1-2,5-8,19H2/t10-/m0/s1
InChIKeyVXVPIPUEDRLXGS-JTQLQIEISA-N
XLogP1.42
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5S)-5-(aminomethyl)-3-[3,5-difluoro-4-(7-oxo-5-azaspiro[2.4]heptan-5-yl)phenyl]-1,3-oxazolidin-2-one with MolForge

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Related Compounds

(5R)-5-(aminomethyl)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-1,3-oxazolidin-2-one
CID 68878196
5-(aminomethyl)-3-[3,5-difluoro-4-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]phenyl]-1,3-oxazolidin-2-one
CID 67513467
3-(4-amino-3-fluorophenyl)-5-(aminomethyl)-1,3-oxazolidin-2-one
CID 77423554
(5S)-5-(aminomethyl)-3-[3,5-difluoro-4-[4-(triazol-2-yl)piperidin-1-yl]phenyl]-1,3-oxazolidin-2-one
CID 68940980
(5S)-5-(aminomethyl)-3-(4-bromo-3-fluorophenyl)-1,3-oxazolidin-2-one
CID 44607680
N-[[(5S)-3-[3,5-difluoro-4-[(7Z)-7-methoxyimino-5-azaspiro[2.4]heptan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 46182570
(5S)-5-(aminomethyl)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-2-one
CID 70917959
5-(aminomethyl)-3-(3-fluoro-4-pyrrol-1-ylphenyl)-1,3-oxazolidin-2-one
CID 69406859
(5S)-5-(aminomethyl)-3-[3,5-difluoro-4-[1-(2-hydroxyacetyl)-1,2,5-triazepan-5-yl]phenyl]-1,3-oxazolidin-2-one
CID 71043902
4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzonitrile
CID 67538154
4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzamide
CID 22966198
5-(aminomethyl)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-2-one
CID 68676117

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(aminomethyl)-3-[3,5-difluoro-4-(7-oxo-5-azaspiro[2.4]heptan-5-yl)phenyl]-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-5-(aminomethyl)-3-[3,5-difluoro-4-(7-oxo-5-azaspiro[2.4]heptan-5-yl)phenyl]-1,3-oxazolidin-2-one (CID 70908944) is (5S)-5-(aminomethyl)-3-[3,5-difluoro-4-(7-oxo-5-azaspiro[2.4]heptan-5-yl)phenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-5-(aminomethyl)-3-[3,5-difluoro-4-(7-oxo-5-azaspiro[2.4]heptan-5-yl)phenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-5-(aminomethyl)-3-[3,5-difluoro-4-(7-oxo-5-azaspiro[2.4]heptan-5-yl)phenyl]-1,3-oxazolidin-2-one is NC[C@H]1CN(c2cc(F)c(N3CC(=O)C4(CC4)C3)c(F)c2)C(=O)O1.
What is the InChIKey of (5S)-5-(aminomethyl)-3-[3,5-difluoro-4-(7-oxo-5-azaspiro[2.4]heptan-5-yl)phenyl]-1,3-oxazolidin-2-one?
The InChIKey is VXVPIPUEDRLXGS-JTQLQIEISA-N. The full InChI is InChI=1S/C16H17F2N3O3/c17-11-3-9(21-6-10(5-19)24-15(21)23)4-12(18)14(11)20-7-13(22)16(8-20)1-2-16/h3-4,10H,1-2,5-8,19H2/t10-/m0/s1.
What are the key properties of (5S)-5-(aminomethyl)-3-[3,5-difluoro-4-(7-oxo-5-azaspiro[2.4]heptan-5-yl)phenyl]-1,3-oxazolidin-2-one?
(5S)-5-(aminomethyl)-3-[3,5-difluoro-4-(7-oxo-5-azaspiro[2.4]heptan-5-yl)phenyl]-1,3-oxazolidin-2-one has a molecular weight of 337.33 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(aminomethyl)-3-[3,5-difluoro-4-(7-oxo-5-azaspiro[2.4]heptan-5-yl)phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 70908944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).