benzyl (2S,5R,6R)-6-[carbonofluoridoyl(trifluoromethyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C17H16F4N2O4S — CID 146167404

IUPACbenzyl (2S,5R,6R)-6-[carbonofluoridoyl(trifluoromethyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@@H]2[C@H](N(C(=O)F)C(F)(F)F)C(=O)N2[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C17H16F4N2O4S/c1-16(2)11(14(25)27-8-9-6-4-3-5-7-9)22-12(24)10(13(22)28-16)23(15(18)26)17(19,20)21/h3-7,10-11,13H,8H2,1-2H3/t10-,11+,13-/m1/s1
InChIKeyANMDZSWFUPCGBP-NTZNESFSSA-N
MW420.38 g/mol
LogP3.07
Rot. Bonds4

About benzyl (2S,5R,6R)-6-[carbonofluoridoyl(trifluoromethyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzyl (2S,5R,6R)-6-[carbonofluoridoyl(trifluoromethyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 146167404) has the molecular formula C17H16F4N2O4S and a molecular weight of 420.38 g/mol. Its IUPAC name is benzyl (2S,5R,6R)-6-[carbonofluoridoyl(trifluoromethyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,5R,6R)-6-[carbonofluoridoyl(trifluoromethyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID146167404
Molecular FormulaC17H16F4N2O4S
Molecular Weight420.38 g/mol
Exact Mass420.08
IUPAC Namebenzyl (2S,5R,6R)-6-[carbonofluoridoyl(trifluoromethyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@@H]2[C@H](N(C(=O)F)C(F)(F)F)C(=O)N2[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C17H16F4N2O4S/c1-16(2)11(14(25)27-8-9-6-4-3-5-7-9)22-12(24)10(13(22)28-16)23(15(18)26)17(19,20)21/h3-7,10-11,13H,8H2,1-2H3/t10-,11+,13-/m1/s1
InChIKeyANMDZSWFUPCGBP-NTZNESFSSA-N
XLogP3.07
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.38
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5R,6R)-6-[carbonofluoridoyl(trifluoromethyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzyl (2S,5R,6R)-6-[carbonofluoridoyl(trifluoromethyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 146167404) is benzyl (2S,5R,6R)-6-[carbonofluoridoyl(trifluoromethyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzyl (2S,5R,6R)-6-[carbonofluoridoyl(trifluoromethyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzyl (2S,5R,6R)-6-[carbonofluoridoyl(trifluoromethyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)S[C@@H]2[C@H](N(C(=O)F)C(F)(F)F)C(=O)N2[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,5R,6R)-6-[carbonofluoridoyl(trifluoromethyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is ANMDZSWFUPCGBP-NTZNESFSSA-N. The full InChI is InChI=1S/C17H16F4N2O4S/c1-16(2)11(14(25)27-8-9-6-4-3-5-7-9)22-12(24)10(13(22)28-16)23(15(18)26)17(19,20)21/h3-7,10-11,13H,8H2,1-2H3/t10-,11+,13-/m1/s1.
What are the key properties of benzyl (2S,5R,6R)-6-[carbonofluoridoyl(trifluoromethyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzyl (2S,5R,6R)-6-[carbonofluoridoyl(trifluoromethyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 420.38 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,5R,6R)-6-[carbonofluoridoyl(trifluoromethyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 146167404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).