tert-butyl N-[(3S)-1-[(5R)-3-fluoro-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-4-yl]pyrrolidin-3-yl]carbamate

C13H22FN3O5 — CID 139916157

IUPACtert-butyl N-[(3S)-1-[(5R)-3-fluoro-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-4-yl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(C2[C@H](CO)OC(=O)N2F)C1
InChIInChI=1S/C13H22FN3O5/c1-13(2,3)22-11(19)15-8-4-5-16(6-8)10-9(7-18)21-12(20)17(10)14/h8-10,18H,4-7H2,1-3H3,(H,15,19)/t8-,9-,10?/m0/s1
InChIKeyUOYMXRYBZDTVOM-XMCUXHSSSA-N
MW319.33 g/mol
LogP0.61
Rot. Bonds3

About tert-butyl N-[(3S)-1-[(5R)-3-fluoro-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-4-yl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[(5R)-3-fluoro-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-4-yl]pyrrolidin-3-yl]carbamate (PubChem CID 139916157) has the molecular formula C13H22FN3O5 and a molecular weight of 319.33 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[(5R)-3-fluoro-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-4-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[(5R)-3-fluoro-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-4-yl]pyrrolidin-3-yl]carbamate
PubChem CID139916157
Molecular FormulaC13H22FN3O5
Molecular Weight319.33 g/mol
Exact Mass319.15
IUPAC Nametert-butyl N-[(3S)-1-[(5R)-3-fluoro-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-4-yl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(C2[C@H](CO)OC(=O)N2F)C1
InChIInChI=1S/C13H22FN3O5/c1-13(2,3)22-11(19)15-8-4-5-16(6-8)10-9(7-18)21-12(20)17(10)14/h8-10,18H,4-7H2,1-3H3,(H,15,19)/t8-,9-,10?/m0/s1
InChIKeyUOYMXRYBZDTVOM-XMCUXHSSSA-N
XLogP0.61
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl N-[(3S)-1-piperidin-4-ylpiperidin-3-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[(5R)-3-fluoro-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-4-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[(5R)-3-fluoro-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-4-yl]pyrrolidin-3-yl]carbamate (CID 139916157) is tert-butyl N-[(3S)-1-[(5R)-3-fluoro-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-4-yl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[(5R)-3-fluoro-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-4-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[(5R)-3-fluoro-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-4-yl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCN(C2[C@H](CO)OC(=O)N2F)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-[(5R)-3-fluoro-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-4-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is UOYMXRYBZDTVOM-XMCUXHSSSA-N. The full InChI is InChI=1S/C13H22FN3O5/c1-13(2,3)22-11(19)15-8-4-5-16(6-8)10-9(7-18)21-12(20)17(10)14/h8-10,18H,4-7H2,1-3H3,(H,15,19)/t8-,9-,10?/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[(5R)-3-fluoro-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-4-yl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[(5R)-3-fluoro-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-4-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 319.33 g/mol, XLogP of 0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[(5R)-3-fluoro-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-4-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 139916157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).