(3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-(pyridin-1-ium-1-ylmethyl)azetidine-1-sulfonate

C14H19N3O6S — CID 70343880

IUPAC(3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-(pyridin-1-ium-1-ylmethyl)azetidine-1-sulfonate
SMILESCC(C)(C)OC(=O)N[C@H]1C(=O)N(S(=O)(=O)[O-])[C@H]1C[n+]1ccccc1
InChIInChI=1S/C14H19N3O6S/c1-14(2,3)23-13(19)15-11-10(9-16-7-5-4-6-8-16)17(12(11)18)24(20,21)22/h4-8,10-11H,9H2,1-3H3,(H-,15,19,20,21,22)/t10-,11+/m0/s1
InChIKeyVGACFTRKUHJNAM-WDEREUQCSA-N
MW357.39 g/mol
LogP-0.46
Rot. Bonds4

About (3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-(pyridin-1-ium-1-ylmethyl)azetidine-1-sulfonate

(3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-(pyridin-1-ium-1-ylmethyl)azetidine-1-sulfonate (PubChem CID 70343880) has the molecular formula C14H19N3O6S and a molecular weight of 357.39 g/mol. Its IUPAC name is (3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-(pyridin-1-ium-1-ylmethyl)azetidine-1-sulfonate.

Molecular Properties

Compound Name(3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-(pyridin-1-ium-1-ylmethyl)azetidine-1-sulfonate
PubChem CID70343880
Molecular FormulaC14H19N3O6S
Molecular Weight357.39 g/mol
Exact Mass357.10
IUPAC Name(3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-(pyridin-1-ium-1-ylmethyl)azetidine-1-sulfonate
SMILESCC(C)(C)OC(=O)N[C@H]1C(=O)N(S(=O)(=O)[O-])[C@H]1C[n+]1ccccc1
InChIInChI=1S/C14H19N3O6S/c1-14(2,3)23-13(19)15-11-10(9-16-7-5-4-6-8-16)17(12(11)18)24(20,21)22/h4-8,10-11H,9H2,1-3H3,(H-,15,19,20,21,22)/t10-,11+/m0/s1
InChIKeyVGACFTRKUHJNAM-WDEREUQCSA-N
XLogP-0.46
TPSA119.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-(pyridin-1-ium-1-ylmethyl)azetidine-1-sulfonate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2R,3S)-2-ethyl-1-formyl-4-oxoazetidin-3-yl]carbamate
CID 131076113
2-[(2S,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]oxyacetic acid
CID 18640037
methoxy-[(2S,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]phosphinate
CID 131713942
tert-butyl N-[(3S,4R)-1-(4-methoxyphenyl)-2-oxo-4-(2-phenylethyl)azetidin-3-yl]carbamate
CID 10715774
(2R,3S)-2-[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidine-1-sulfonic acid
CID 131715085
tert-butyl 2-[(2R,3S)-2-[4-[tert-butyl(dimethyl)silyl]oxy-3-oxobutyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]-2-oxoacetate
CID 67674080
tert-butyl N-(2-methyl-4-oxo-1-prop-2-enylazetidin-3-yl)carbamate
CID 73110709
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-1-phenylmethoxyazetidine-2-carboxylate
CID 14988526
3,3-dimethyl-2-[(3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-(3-oxo-3-phenylsulfanylpropyl)azetidin-1-yl]butanoic acid
CID 87389879
(1S,2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid
CID 135397107
tert-butyl N-[(2R,3R,4R,5R)-4,5-dihydroxy-2-methyl-6-oxooxan-3-yl]carbamate
CID 130763656
tert-butyl N-[(1R,2S,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2-phenylmethoxycyclohexyl]carbamate
CID 11397197

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-(pyridin-1-ium-1-ylmethyl)azetidine-1-sulfonate?
The IUPAC name of (3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-(pyridin-1-ium-1-ylmethyl)azetidine-1-sulfonate (CID 70343880) is (3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-(pyridin-1-ium-1-ylmethyl)azetidine-1-sulfonate.
What is the SMILES notation for (3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-(pyridin-1-ium-1-ylmethyl)azetidine-1-sulfonate?
The canonical SMILES for (3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-(pyridin-1-ium-1-ylmethyl)azetidine-1-sulfonate is CC(C)(C)OC(=O)N[C@H]1C(=O)N(S(=O)(=O)[O-])[C@H]1C[n+]1ccccc1.
What is the InChIKey of (3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-(pyridin-1-ium-1-ylmethyl)azetidine-1-sulfonate?
The InChIKey is VGACFTRKUHJNAM-WDEREUQCSA-N. The full InChI is InChI=1S/C14H19N3O6S/c1-14(2,3)23-13(19)15-11-10(9-16-7-5-4-6-8-16)17(12(11)18)24(20,21)22/h4-8,10-11H,9H2,1-3H3,(H-,15,19,20,21,22)/t10-,11+/m0/s1.
What are the key properties of (3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-(pyridin-1-ium-1-ylmethyl)azetidine-1-sulfonate?
(3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-(pyridin-1-ium-1-ylmethyl)azetidine-1-sulfonate has a molecular weight of 357.39 g/mol, XLogP of -0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-(pyridin-1-ium-1-ylmethyl)azetidine-1-sulfonate is sourced from PubChem (CID 70343880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).