3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N-propan-2-ylpropan-2-amine

C15H25N3O5S — CID 175866003

IUPAC3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N-propan-2-ylpropan-2-amine
SMILESCC(C)NC(C)C.NC(=O)OCC1=C(C(=O)O)N2C(=O)CC2SC1
InChIInChI=1S/C9H10N2O5S.C6H15N/c10-9(15)16-2-4-3-17-6-1-5(12)11(6)7(4)8(13)14;1-5(2)7-6(3)4/h6H,1-3H2,(H2,10,15)(H,13,14);5-7H,1-4H3
InChIKeyXXZIVWQZEGIUPQ-UHFFFAOYSA-N
MW359.45 g/mol
LogP1.12
Rot. Bonds5

About 3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N-propan-2-ylpropan-2-amine

3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N-propan-2-ylpropan-2-amine (PubChem CID 175866003) has the molecular formula C15H25N3O5S and a molecular weight of 359.45 g/mol. Its IUPAC name is 3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N-propan-2-ylpropan-2-amine.

Molecular Properties

Compound Name3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N-propan-2-ylpropan-2-amine
PubChem CID175866003
Molecular FormulaC15H25N3O5S
Molecular Weight359.45 g/mol
Exact Mass359.15
IUPAC Name3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N-propan-2-ylpropan-2-amine
SMILESCC(C)NC(C)C.NC(=O)OCC1=C(C(=O)O)N2C(=O)CC2SC1
InChIInChI=1S/C9H10N2O5S.C6H15N/c10-9(15)16-2-4-3-17-6-1-5(12)11(6)7(4)8(13)14;1-5(2)7-6(3)4/h6H,1-3H2,(H2,10,15)(H,13,14);5-7H,1-4H3
InChIKeyXXZIVWQZEGIUPQ-UHFFFAOYSA-N
XLogP1.12
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N-propan-2-ylpropan-2-amine?
The IUPAC name of 3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N-propan-2-ylpropan-2-amine (CID 175866003) is 3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N-propan-2-ylpropan-2-amine.
What is the SMILES notation for 3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N-propan-2-ylpropan-2-amine?
The canonical SMILES for 3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N-propan-2-ylpropan-2-amine is CC(C)NC(C)C.NC(=O)OCC1=C(C(=O)O)N2C(=O)CC2SC1.
What is the InChIKey of 3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N-propan-2-ylpropan-2-amine?
The InChIKey is XXZIVWQZEGIUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O5S.C6H15N/c10-9(15)16-2-4-3-17-6-1-5(12)11(6)7(4)8(13)14;1-5(2)7-6(3)4/h6H,1-3H2,(H2,10,15)(H,13,14);5-7H,1-4H3.
What are the key properties of 3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N-propan-2-ylpropan-2-amine?
3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N-propan-2-ylpropan-2-amine has a molecular weight of 359.45 g/mol, XLogP of 1.12, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 175866003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).