(5R,6S)-3-(carbamoyloxymethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid

C10H14N2O6S — CID 67750388

IUPAC(5R,6S)-3-(carbamoyloxymethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2CC(COC(N)=O)(C(=O)O)S[C@H]12
InChIInChI=1S/C10H14N2O6S/c1-4(13)5-6(14)12-2-10(8(15)16,19-7(5)12)3-18-9(11)17/h4-5,7,13H,2-3H2,1H3,(H2,11,17)(H,15,16)/t4-,5+,7-,10?/m1/s1
InChIKeyCJIQDBWDDLFYSX-FRSABSTQSA-N
MW290.30 g/mol
LogP-1.18
Rot. Bonds4

About (5R,6S)-3-(carbamoyloxymethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid

(5R,6S)-3-(carbamoyloxymethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (PubChem CID 67750388) has the molecular formula C10H14N2O6S and a molecular weight of 290.30 g/mol. Its IUPAC name is (5R,6S)-3-(carbamoyloxymethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-3-(carbamoyloxymethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
PubChem CID67750388
Molecular FormulaC10H14N2O6S
Molecular Weight290.30 g/mol
Exact Mass290.06
IUPAC Name(5R,6S)-3-(carbamoyloxymethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2CC(COC(N)=O)(C(=O)O)S[C@H]12
InChIInChI=1S/C10H14N2O6S/c1-4(13)5-6(14)12-2-10(8(15)16,19-7(5)12)3-18-9(11)17/h4-5,7,13H,2-3H2,1H3,(H2,11,17)(H,15,16)/t4-,5+,7-,10?/m1/s1
InChIKeyCJIQDBWDDLFYSX-FRSABSTQSA-N
XLogP-1.18
TPSA130.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 5-1.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-(carbamoyloxymethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The IUPAC name of (5R,6S)-3-(carbamoyloxymethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (CID 67750388) is (5R,6S)-3-(carbamoyloxymethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.
What is the SMILES notation for (5R,6S)-3-(carbamoyloxymethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The canonical SMILES for (5R,6S)-3-(carbamoyloxymethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2CC(COC(N)=O)(C(=O)O)S[C@H]12.
What is the InChIKey of (5R,6S)-3-(carbamoyloxymethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The InChIKey is CJIQDBWDDLFYSX-FRSABSTQSA-N. The full InChI is InChI=1S/C10H14N2O6S/c1-4(13)5-6(14)12-2-10(8(15)16,19-7(5)12)3-18-9(11)17/h4-5,7,13H,2-3H2,1H3,(H2,11,17)(H,15,16)/t4-,5+,7-,10?/m1/s1.
What are the key properties of (5R,6S)-3-(carbamoyloxymethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
(5R,6S)-3-(carbamoyloxymethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid has a molecular weight of 290.30 g/mol, XLogP of -1.18, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-3-(carbamoyloxymethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is sourced from PubChem (CID 67750388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).