(2S,5R,6S)-6-[[2-(3-fluorophenyl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C17H19FN2O4S — CID 70602688

IUPAC(2S,5R,6S)-6-[[2-(3-fluorophenyl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@H]2N(C(=O)[C@]2(C)NC(=O)Cc2cccc(F)c2)[C@H]1C(=O)O
InChIInChI=1S/C17H19FN2O4S/c1-16(2)12(13(22)23)20-14(24)17(3,15(20)25-16)19-11(21)8-9-5-4-6-10(18)7-9/h4-7,12,15H,8H2,1-3H3,(H,19,21)(H,22,23)/t12-,15+,17-/m0/s1
InChIKeyLOGAKCIJGAPMHE-MJEQTWJJSA-N
MW366.41 g/mol
LogP1.39
Rot. Bonds4

About (2S,5R,6S)-6-[[2-(3-fluorophenyl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6S)-6-[[2-(3-fluorophenyl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 70602688) has the molecular formula C17H19FN2O4S and a molecular weight of 366.41 g/mol. Its IUPAC name is (2S,5R,6S)-6-[[2-(3-fluorophenyl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6S)-6-[[2-(3-fluorophenyl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID70602688
Molecular FormulaC17H19FN2O4S
Molecular Weight366.41 g/mol
Exact Mass366.10
IUPAC Name(2S,5R,6S)-6-[[2-(3-fluorophenyl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@H]2N(C(=O)[C@]2(C)NC(=O)Cc2cccc(F)c2)[C@H]1C(=O)O
InChIInChI=1S/C17H19FN2O4S/c1-16(2)12(13(22)23)20-14(24)17(3,15(20)25-16)19-11(21)8-9-5-4-6-10(18)7-9/h4-7,12,15H,8H2,1-3H3,(H,19,21)(H,22,23)/t12-,15+,17-/m0/s1
InChIKeyLOGAKCIJGAPMHE-MJEQTWJJSA-N
XLogP1.39
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,5R,6S)-6-[[2-(3-fluorophenyl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,6S)-6-[[2-(3-fluorophenyl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6S)-6-[[2-(3-fluorophenyl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 70602688) is (2S,5R,6S)-6-[[2-(3-fluorophenyl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6S)-6-[[2-(3-fluorophenyl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6S)-6-[[2-(3-fluorophenyl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)S[C@H]2N(C(=O)[C@]2(C)NC(=O)Cc2cccc(F)c2)[C@H]1C(=O)O.
What is the InChIKey of (2S,5R,6S)-6-[[2-(3-fluorophenyl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is LOGAKCIJGAPMHE-MJEQTWJJSA-N. The full InChI is InChI=1S/C17H19FN2O4S/c1-16(2)12(13(22)23)20-14(24)17(3,15(20)25-16)19-11(21)8-9-5-4-6-10(18)7-9/h4-7,12,15H,8H2,1-3H3,(H,19,21)(H,22,23)/t12-,15+,17-/m0/s1.
What are the key properties of (2S,5R,6S)-6-[[2-(3-fluorophenyl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6S)-6-[[2-(3-fluorophenyl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 366.41 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6S)-6-[[2-(3-fluorophenyl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 70602688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).