N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylethanimidate

C16H17N2O4S- — CID 101108706

IUPACN-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylethanimidate
SMILESCC1(C)S[C@@H]2[C@H](/N=C(\[O-])Cc3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/p-1/t11-,12+,14-/m1/s1
InChIKeyJGSARLDLIJGVTE-MBNYWOFBSA-M
MW333.39 g/mol
LogP0.50
Rot. Bonds4

About N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylethanimidate

N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylethanimidate (PubChem CID 101108706) has the molecular formula C16H17N2O4S- and a molecular weight of 333.39 g/mol. Its IUPAC name is N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylethanimidate.

Molecular Properties

Compound NameN-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylethanimidate
PubChem CID101108706
Molecular FormulaC16H17N2O4S-
Molecular Weight333.39 g/mol
Exact Mass333.09
IUPAC NameN-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylethanimidate
SMILESCC1(C)S[C@@H]2[C@H](/N=C(\[O-])Cc3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/p-1/t11-,12+,14-/m1/s1
InChIKeyJGSARLDLIJGVTE-MBNYWOFBSA-M
XLogP0.50
TPSA93.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylethanimidate with MolForge

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Launch Full Analysis

Related Compounds

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
N-[3,3-dimethyl-7-oxo-2-[2-(trimethylazaniumyl)ethoxycarbonyl]-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylethanimidate
CID 24836765
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
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
sodium N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]hexanimidate
CID 101323776
3,3-dimethyl-7-oxo-6-(2-oxo-3-phenylpropyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 158211812
potassium (2S,5R,6R)-6-[(1S)-1-hydroxy-2-oxo-3-phenylpropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70347816
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid azide
CID 86736687
disodium;(2S,5R,6S)-3,3-dimethyl-6-[(1-oxido-2-phenyl-2-sulfoethylidene)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 102060532
6-isothiocyanato-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 19850985
sodium N-(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)-2-(3,4-dichlorophenyl)-2-methoxyethanimidate
CID 168664897
methyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70367326

Frequently Asked Questions

What is the IUPAC name of N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylethanimidate?
The IUPAC name of 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) is N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylethanimidate.
What is the SMILES notation for N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylethanimidate?
The canonical SMILES for N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylethanimidate is CC1(C)S[C@@H]2[C@H](/N=C(\[O-])Cc3ccccc3)C(=O)N2[C@H]1C(=O)O.
What is the InChIKey of N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylethanimidate?
The InChIKey is JGSARLDLIJGVTE-MBNYWOFBSA-M. The full InChI is InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/p-1/t11-,12+,14-/m1/s1.
What are the key properties of N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylethanimidate?
N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylethanimidate has a molecular weight of 333.39 g/mol, XLogP of 0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylethanimidate is sourced from PubChem (CID 101108706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).