hexanoyloxymethyl (2S,5R,6R)-6-fluoro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C15H22FNO5S — CID 70432054

IUPAChexanoyloxymethyl (2S,5R,6R)-6-fluoro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCCCCCC(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](F)[C@H]2SC1(C)C
InChIInChI=1S/C15H22FNO5S/c1-4-5-6-7-9(18)21-8-22-14(20)11-15(2,3)23-13-10(16)12(19)17(11)13/h10-11,13H,4-8H2,1-3H3/t10-,11+,13-/m1/s1
InChIKeyWSJBBXPVNFAZOE-NTZNESFSSA-N
MW347.41 g/mol
LogP2.01
Rot. Bonds7

About hexanoyloxymethyl (2S,5R,6R)-6-fluoro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

hexanoyloxymethyl (2S,5R,6R)-6-fluoro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70432054) has the molecular formula C15H22FNO5S and a molecular weight of 347.41 g/mol. Its IUPAC name is hexanoyloxymethyl (2S,5R,6R)-6-fluoro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namehexanoyloxymethyl (2S,5R,6R)-6-fluoro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID70432054
Molecular FormulaC15H22FNO5S
Molecular Weight347.41 g/mol
Exact Mass347.12
IUPAC Namehexanoyloxymethyl (2S,5R,6R)-6-fluoro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCCCCCC(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](F)[C@H]2SC1(C)C
InChIInChI=1S/C15H22FNO5S/c1-4-5-6-7-9(18)21-8-22-14(20)11-15(2,3)23-13-10(16)12(19)17(11)13/h10-11,13H,4-8H2,1-3H3/t10-,11+,13-/m1/s1
InChIKeyWSJBBXPVNFAZOE-NTZNESFSSA-N
XLogP2.01
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze hexanoyloxymethyl (2S,5R,6R)-6-fluoro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Related Compounds

decanoyloxymethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 160871863
2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-oxoheptyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 10365226
6-[[(2S,5R,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-6-oxohexanoic acid
CID 22826940
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
2,2-dimethylpropanoyloxymethyl (2S,5R,6S)-6-(chloromethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70431177
4-O-[[(5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] 1-O-methyl butanedioate
CID 58877506
(2S,5R)-3,3-dimethyl-7-oxo-6-(pentylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70577990
[(2S,5R,6R)-6-(azepan-1-ylmethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl (2S,5R,6R)-6-(azepan-1-ylmethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;dihydrochloride
CID 22809664
hexanoyloxymethyl (2S,3R,5R)-3-(acetyloxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22814943
acetyloxymethyl (2S,5R)-3,3-dimethyl-7-oxo-6-(phenylmethoxycarbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70568210
1-(2-methylpropanoyloxy)ethyl (2S,5R,6R)-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70431614
pentyl hexanoate
CID 10886

Frequently Asked Questions

What is the IUPAC name of hexanoyloxymethyl (2S,5R,6R)-6-fluoro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of hexanoyloxymethyl (2S,5R,6R)-6-fluoro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70432054) is hexanoyloxymethyl (2S,5R,6R)-6-fluoro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for hexanoyloxymethyl (2S,5R,6R)-6-fluoro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for hexanoyloxymethyl (2S,5R,6R)-6-fluoro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CCCCCC(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](F)[C@H]2SC1(C)C.
What is the InChIKey of hexanoyloxymethyl (2S,5R,6R)-6-fluoro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is WSJBBXPVNFAZOE-NTZNESFSSA-N. The full InChI is InChI=1S/C15H22FNO5S/c1-4-5-6-7-9(18)21-8-22-14(20)11-15(2,3)23-13-10(16)12(19)17(11)13/h10-11,13H,4-8H2,1-3H3/t10-,11+,13-/m1/s1.
What are the key properties of hexanoyloxymethyl (2S,5R,6R)-6-fluoro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
hexanoyloxymethyl (2S,5R,6R)-6-fluoro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 347.41 g/mol, XLogP of 2.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexanoyloxymethyl (2S,5R,6R)-6-fluoro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70432054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).