(5S)-5-(aminomethyl)-3-[3-fluoro-4-[(sulfinatoamino)methyl]phenyl]-2-formyl-1,3-oxazolidine

C12H15FN3O4S- — CID 174433525

IUPAC(5S)-5-(aminomethyl)-3-[3-fluoro-4-[(sulfinatoamino)methyl]phenyl]-2-formyl-1,3-oxazolidine
SMILESNC[C@H]1CN(c2ccc(CNS(=O)[O-])c(F)c2)C(C=O)O1
InChIInChI=1S/C12H16FN3O4S/c13-11-3-9(2-1-8(11)5-15-21(18)19)16-6-10(4-14)20-12(16)7-17/h1-3,7,10,12,15H,4-6,14H2,(H,18,19)/p-1/t10-,12?/m0/s1
InChIKeyFBQGVYJHFDSCIQ-NUHJPDEHSA-M
MW316.33 g/mol
LogP-0.60
Rot. Bonds6

About (5S)-5-(aminomethyl)-3-[3-fluoro-4-[(sulfinatoamino)methyl]phenyl]-2-formyl-1,3-oxazolidine

(5S)-5-(aminomethyl)-3-[3-fluoro-4-[(sulfinatoamino)methyl]phenyl]-2-formyl-1,3-oxazolidine (PubChem CID 174433525) has the molecular formula C12H15FN3O4S- and a molecular weight of 316.33 g/mol. Its IUPAC name is (5S)-5-(aminomethyl)-3-[3-fluoro-4-[(sulfinatoamino)methyl]phenyl]-2-formyl-1,3-oxazolidine.

Molecular Properties

Compound Name(5S)-5-(aminomethyl)-3-[3-fluoro-4-[(sulfinatoamino)methyl]phenyl]-2-formyl-1,3-oxazolidine
PubChem CID174433525
Molecular FormulaC12H15FN3O4S-
Molecular Weight316.33 g/mol
Exact Mass316.08
IUPAC Name(5S)-5-(aminomethyl)-3-[3-fluoro-4-[(sulfinatoamino)methyl]phenyl]-2-formyl-1,3-oxazolidine
SMILESNC[C@H]1CN(c2ccc(CNS(=O)[O-])c(F)c2)C(C=O)O1
InChIInChI=1S/C12H16FN3O4S/c13-11-3-9(2-1-8(11)5-15-21(18)19)16-6-10(4-14)20-12(16)7-17/h1-3,7,10,12,15H,4-6,14H2,(H,18,19)/p-1/t10-,12?/m0/s1
InChIKeyFBQGVYJHFDSCIQ-NUHJPDEHSA-M
XLogP-0.60
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(aminomethyl)-3-[3-fluoro-4-[(sulfinatoamino)methyl]phenyl]-2-formyl-1,3-oxazolidine?
The IUPAC name of (5S)-5-(aminomethyl)-3-[3-fluoro-4-[(sulfinatoamino)methyl]phenyl]-2-formyl-1,3-oxazolidine (CID 174433525) is (5S)-5-(aminomethyl)-3-[3-fluoro-4-[(sulfinatoamino)methyl]phenyl]-2-formyl-1,3-oxazolidine.
What is the SMILES notation for (5S)-5-(aminomethyl)-3-[3-fluoro-4-[(sulfinatoamino)methyl]phenyl]-2-formyl-1,3-oxazolidine?
The canonical SMILES for (5S)-5-(aminomethyl)-3-[3-fluoro-4-[(sulfinatoamino)methyl]phenyl]-2-formyl-1,3-oxazolidine is NC[C@H]1CN(c2ccc(CNS(=O)[O-])c(F)c2)C(C=O)O1.
What is the InChIKey of (5S)-5-(aminomethyl)-3-[3-fluoro-4-[(sulfinatoamino)methyl]phenyl]-2-formyl-1,3-oxazolidine?
The InChIKey is FBQGVYJHFDSCIQ-NUHJPDEHSA-M. The full InChI is InChI=1S/C12H16FN3O4S/c13-11-3-9(2-1-8(11)5-15-21(18)19)16-6-10(4-14)20-12(16)7-17/h1-3,7,10,12,15H,4-6,14H2,(H,18,19)/p-1/t10-,12?/m0/s1.
What are the key properties of (5S)-5-(aminomethyl)-3-[3-fluoro-4-[(sulfinatoamino)methyl]phenyl]-2-formyl-1,3-oxazolidine?
(5S)-5-(aminomethyl)-3-[3-fluoro-4-[(sulfinatoamino)methyl]phenyl]-2-formyl-1,3-oxazolidine has a molecular weight of 316.33 g/mol, XLogP of -0.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(aminomethyl)-3-[3-fluoro-4-[(sulfinatoamino)methyl]phenyl]-2-formyl-1,3-oxazolidine is sourced from PubChem (CID 174433525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).