N-[3,3-dimethyl-7-oxo-2-[2-(trimethylazaniumyl)ethoxycarbonyl]-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylethanimidate

C21H29N3O4S — CID 24836765

IUPACN-[3,3-dimethyl-7-oxo-2-[2-(trimethylazaniumyl)ethoxycarbonyl]-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylethanimidate
SMILESCC1(C)SC2C(/N=C(\[O-])Cc3ccccc3)C(=O)N2C1C(=O)OCC[N+](C)(C)C
InChIInChI=1S/C21H29N3O4S/c1-21(2)17(20(27)28-12-11-24(3,4)5)23-18(26)16(19(23)29-21)22-15(25)13-14-9-7-6-8-10-14/h6-10,16-17,19H,11-13H2,1-5H3
InChIKeyJXHVKIODCDQMIQ-UHFFFAOYSA-N
MW419.55 g/mol
LogP0.67
Rot. Bonds7

About N-[3,3-dimethyl-7-oxo-2-[2-(trimethylazaniumyl)ethoxycarbonyl]-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylethanimidate

N-[3,3-dimethyl-7-oxo-2-[2-(trimethylazaniumyl)ethoxycarbonyl]-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylethanimidate (PubChem CID 24836765) has the molecular formula C21H29N3O4S and a molecular weight of 419.55 g/mol. Its IUPAC name is N-[3,3-dimethyl-7-oxo-2-[2-(trimethylazaniumyl)ethoxycarbonyl]-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylethanimidate.

Molecular Properties

Compound NameN-[3,3-dimethyl-7-oxo-2-[2-(trimethylazaniumyl)ethoxycarbonyl]-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylethanimidate
PubChem CID24836765
Molecular FormulaC21H29N3O4S
Molecular Weight419.55 g/mol
Exact Mass419.19
IUPAC NameN-[3,3-dimethyl-7-oxo-2-[2-(trimethylazaniumyl)ethoxycarbonyl]-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylethanimidate
SMILESCC1(C)SC2C(/N=C(\[O-])Cc3ccccc3)C(=O)N2C1C(=O)OCC[N+](C)(C)C
InChIInChI=1S/C21H29N3O4S/c1-21(2)17(20(27)28-12-11-24(3,4)5)23-18(26)16(19(23)29-21)22-15(25)13-14-9-7-6-8-10-14/h6-10,16-17,19H,11-13H2,1-5H3
InChIKeyJXHVKIODCDQMIQ-UHFFFAOYSA-N
XLogP0.67
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylethanimidate
CID 101108706
potassium N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylethanimidate
CID 102090456
benzyl (2S,5R)-6-(bromomethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70430740
sodium (2R)-2-amino-N-(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)-2-phenylethanimidate
CID 102269470
2-oxopropyl 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 3730404
chloromethyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 13277548
methyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70367326
benzyl (2S,5R,6S)-6-(1-hydroxy-2-oxo-2-phenylmethoxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70457133
benzyl (2S)-6-cyano-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 134917117
2-[3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxyethyl-diethylazanium iodide
CID 23424041
disodium;3-[[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]imino]-3-oxido-2-phenylpropanoate
CID 102090407
benzyl (2S,5R)-3,3-dimethyl-7-oxo-6-(phenylmethoxycarbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70566665

Frequently Asked Questions

What is the IUPAC name of N-[3,3-dimethyl-7-oxo-2-[2-(trimethylazaniumyl)ethoxycarbonyl]-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylethanimidate?
The IUPAC name of N-[3,3-dimethyl-7-oxo-2-[2-(trimethylazaniumyl)ethoxycarbonyl]-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylethanimidate (CID 24836765) is N-[3,3-dimethyl-7-oxo-2-[2-(trimethylazaniumyl)ethoxycarbonyl]-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylethanimidate.
What is the SMILES notation for N-[3,3-dimethyl-7-oxo-2-[2-(trimethylazaniumyl)ethoxycarbonyl]-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylethanimidate?
The canonical SMILES for N-[3,3-dimethyl-7-oxo-2-[2-(trimethylazaniumyl)ethoxycarbonyl]-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylethanimidate is CC1(C)SC2C(/N=C(\[O-])Cc3ccccc3)C(=O)N2C1C(=O)OCC[N+](C)(C)C.
What is the InChIKey of N-[3,3-dimethyl-7-oxo-2-[2-(trimethylazaniumyl)ethoxycarbonyl]-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylethanimidate?
The InChIKey is JXHVKIODCDQMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4S/c1-21(2)17(20(27)28-12-11-24(3,4)5)23-18(26)16(19(23)29-21)22-15(25)13-14-9-7-6-8-10-14/h6-10,16-17,19H,11-13H2,1-5H3.
What are the key properties of N-[3,3-dimethyl-7-oxo-2-[2-(trimethylazaniumyl)ethoxycarbonyl]-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylethanimidate?
N-[3,3-dimethyl-7-oxo-2-[2-(trimethylazaniumyl)ethoxycarbonyl]-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylethanimidate has a molecular weight of 419.55 g/mol, XLogP of 0.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,3-dimethyl-7-oxo-2-[2-(trimethylazaniumyl)ethoxycarbonyl]-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylethanimidate is sourced from PubChem (CID 24836765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).