1-ethoxycarbonyloxyethyl (5R,6S)-3-(aminomethyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate

C13H20N2O7S — CID 70445081

IUPAC1-ethoxycarbonyloxyethyl (5R,6S)-3-(aminomethyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
SMILESCCOC(=O)OC(C)OC(=O)C1(CN)CN2C(=O)[C@H](CO)[C@H]2S1
InChIInChI=1S/C13H20N2O7S/c1-3-20-12(19)22-7(2)21-11(18)13(5-14)6-15-9(17)8(4-16)10(15)23-13/h7-8,10,16H,3-6,14H2,1-2H3/t7?,8-,10+,13?/m0/s1
InChIKeyKJVAVPFQMALEDS-KSHLPZJGSA-N
MW348.38 g/mol
LogP-0.73
Rot. Bonds6

About 1-ethoxycarbonyloxyethyl (5R,6S)-3-(aminomethyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate

1-ethoxycarbonyloxyethyl (5R,6S)-3-(aminomethyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate (PubChem CID 70445081) has the molecular formula C13H20N2O7S and a molecular weight of 348.38 g/mol. Its IUPAC name is 1-ethoxycarbonyloxyethyl (5R,6S)-3-(aminomethyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate.

Molecular Properties

Compound Name1-ethoxycarbonyloxyethyl (5R,6S)-3-(aminomethyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
PubChem CID70445081
Molecular FormulaC13H20N2O7S
Molecular Weight348.38 g/mol
Exact Mass348.10
IUPAC Name1-ethoxycarbonyloxyethyl (5R,6S)-3-(aminomethyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
SMILESCCOC(=O)OC(C)OC(=O)C1(CN)CN2C(=O)[C@H](CO)[C@H]2S1
InChIInChI=1S/C13H20N2O7S/c1-3-20-12(19)22-7(2)21-11(18)13(5-14)6-15-9(17)8(4-16)10(15)23-13/h7-8,10,16H,3-6,14H2,1-2H3/t7?,8-,10+,13?/m0/s1
InChIKeyKJVAVPFQMALEDS-KSHLPZJGSA-N
XLogP-0.73
TPSA128.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxycarbonyloxyethyl (5R,6S)-3-(aminomethyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate?
The IUPAC name of 1-ethoxycarbonyloxyethyl (5R,6S)-3-(aminomethyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate (CID 70445081) is 1-ethoxycarbonyloxyethyl (5R,6S)-3-(aminomethyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate.
What is the SMILES notation for 1-ethoxycarbonyloxyethyl (5R,6S)-3-(aminomethyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate?
The canonical SMILES for 1-ethoxycarbonyloxyethyl (5R,6S)-3-(aminomethyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate is CCOC(=O)OC(C)OC(=O)C1(CN)CN2C(=O)[C@H](CO)[C@H]2S1.
What is the InChIKey of 1-ethoxycarbonyloxyethyl (5R,6S)-3-(aminomethyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate?
The InChIKey is KJVAVPFQMALEDS-KSHLPZJGSA-N. The full InChI is InChI=1S/C13H20N2O7S/c1-3-20-12(19)22-7(2)21-11(18)13(5-14)6-15-9(17)8(4-16)10(15)23-13/h7-8,10,16H,3-6,14H2,1-2H3/t7?,8-,10+,13?/m0/s1.
What are the key properties of 1-ethoxycarbonyloxyethyl (5R,6S)-3-(aminomethyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate?
1-ethoxycarbonyloxyethyl (5R,6S)-3-(aminomethyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate has a molecular weight of 348.38 g/mol, XLogP of -0.73, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxycarbonyloxyethyl (5R,6S)-3-(aminomethyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate is sourced from PubChem (CID 70445081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).