tert-butyl-[(2S)-1-(1-oxidopyridin-1-ium-4-yl)oxypropan-2-yl]carbamic acid

C13H20N2O4 — CID 67451656

IUPACtert-butyl-[(2S)-1-(1-oxidopyridin-1-ium-4-yl)oxypropan-2-yl]carbamic acid
SMILESC[C@@H](COc1cc[n+]([O-])cc1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C13H20N2O4/c1-10(15(12(16)17)13(2,3)4)9-19-11-5-7-14(18)8-6-11/h5-8,10H,9H2,1-4H3,(H,16,17)/t10-/m0/s1
InChIKeyLYVQDBFDRVVVSR-JTQLQIEISA-N
MW268.31 g/mol
LogP1.87
Rot. Bonds4

About tert-butyl-[(2S)-1-(1-oxidopyridin-1-ium-4-yl)oxypropan-2-yl]carbamic acid

tert-butyl-[(2S)-1-(1-oxidopyridin-1-ium-4-yl)oxypropan-2-yl]carbamic acid (PubChem CID 67451656) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is tert-butyl-[(2S)-1-(1-oxidopyridin-1-ium-4-yl)oxypropan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2S)-1-(1-oxidopyridin-1-ium-4-yl)oxypropan-2-yl]carbamic acid
PubChem CID67451656
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Nametert-butyl-[(2S)-1-(1-oxidopyridin-1-ium-4-yl)oxypropan-2-yl]carbamic acid
SMILESC[C@@H](COc1cc[n+]([O-])cc1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C13H20N2O4/c1-10(15(12(16)17)13(2,3)4)9-19-11-5-7-14(18)8-6-11/h5-8,10H,9H2,1-4H3,(H,16,17)/t10-/m0/s1
InChIKeyLYVQDBFDRVVVSR-JTQLQIEISA-N
XLogP1.87
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze tert-butyl-[(2S)-1-(1-oxidopyridin-1-ium-4-yl)oxypropan-2-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S)-1-(1-oxidopyridin-1-ium-4-yl)oxypropan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2S)-1-(1-oxidopyridin-1-ium-4-yl)oxypropan-2-yl]carbamic acid (CID 67451656) is tert-butyl-[(2S)-1-(1-oxidopyridin-1-ium-4-yl)oxypropan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2S)-1-(1-oxidopyridin-1-ium-4-yl)oxypropan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2S)-1-(1-oxidopyridin-1-ium-4-yl)oxypropan-2-yl]carbamic acid is C[C@@H](COc1cc[n+]([O-])cc1)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[(2S)-1-(1-oxidopyridin-1-ium-4-yl)oxypropan-2-yl]carbamic acid?
The InChIKey is LYVQDBFDRVVVSR-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20N2O4/c1-10(15(12(16)17)13(2,3)4)9-19-11-5-7-14(18)8-6-11/h5-8,10H,9H2,1-4H3,(H,16,17)/t10-/m0/s1.
What are the key properties of tert-butyl-[(2S)-1-(1-oxidopyridin-1-ium-4-yl)oxypropan-2-yl]carbamic acid?
tert-butyl-[(2S)-1-(1-oxidopyridin-1-ium-4-yl)oxypropan-2-yl]carbamic acid has a molecular weight of 268.31 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S)-1-(1-oxidopyridin-1-ium-4-yl)oxypropan-2-yl]carbamic acid is sourced from PubChem (CID 67451656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).