1-ethoxycarbonyloxyethyl (5R,6S)-6-(hydroxymethyl)-7-oxo-3-[(2R)-2-(tetrazol-1-yl)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C16H21N5O7S — CID 70410099

IUPAC1-ethoxycarbonyloxyethyl (5R,6S)-6-(hydroxymethyl)-7-oxo-3-[(2R)-2-(tetrazol-1-yl)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCCOC(=O)OC(C)OC(=O)C1=C(C[C@@H](C)n2cnnn2)S[C@@H]2[C@@H](CO)C(=O)N12
InChIInChI=1S/C16H21N5O7S/c1-4-26-16(25)28-9(3)27-15(24)12-11(5-8(2)20-7-17-18-19-20)29-14-10(6-22)13(23)21(12)14/h7-10,14,22H,4-6H2,1-3H3/t8-,9?,10+,14-/m1/s1
InChIKeyCCEASGUJOYTGAH-UKHCSUJQSA-N
MW427.44 g/mol
LogP0.42
Rot. Bonds8

About 1-ethoxycarbonyloxyethyl (5R,6S)-6-(hydroxymethyl)-7-oxo-3-[(2R)-2-(tetrazol-1-yl)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

1-ethoxycarbonyloxyethyl (5R,6S)-6-(hydroxymethyl)-7-oxo-3-[(2R)-2-(tetrazol-1-yl)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 70410099) has the molecular formula C16H21N5O7S and a molecular weight of 427.44 g/mol. Its IUPAC name is 1-ethoxycarbonyloxyethyl (5R,6S)-6-(hydroxymethyl)-7-oxo-3-[(2R)-2-(tetrazol-1-yl)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name1-ethoxycarbonyloxyethyl (5R,6S)-6-(hydroxymethyl)-7-oxo-3-[(2R)-2-(tetrazol-1-yl)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID70410099
Molecular FormulaC16H21N5O7S
Molecular Weight427.44 g/mol
Exact Mass427.12
IUPAC Name1-ethoxycarbonyloxyethyl (5R,6S)-6-(hydroxymethyl)-7-oxo-3-[(2R)-2-(tetrazol-1-yl)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCCOC(=O)OC(C)OC(=O)C1=C(C[C@@H](C)n2cnnn2)S[C@@H]2[C@@H](CO)C(=O)N12
InChIInChI=1S/C16H21N5O7S/c1-4-26-16(25)28-9(3)27-15(24)12-11(5-8(2)20-7-17-18-19-20)29-14-10(6-22)13(23)21(12)14/h7-10,14,22H,4-6H2,1-3H3/t8-,9?,10+,14-/m1/s1
InChIKeyCCEASGUJOYTGAH-UKHCSUJQSA-N
XLogP0.42
TPSA145.97 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.44
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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)-6-(hydroxymethyl)-7-oxo-3-[(2R)-2-(tetrazol-1-yl)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of 1-ethoxycarbonyloxyethyl (5R,6S)-6-(hydroxymethyl)-7-oxo-3-[(2R)-2-(tetrazol-1-yl)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 70410099) is 1-ethoxycarbonyloxyethyl (5R,6S)-6-(hydroxymethyl)-7-oxo-3-[(2R)-2-(tetrazol-1-yl)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for 1-ethoxycarbonyloxyethyl (5R,6S)-6-(hydroxymethyl)-7-oxo-3-[(2R)-2-(tetrazol-1-yl)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for 1-ethoxycarbonyloxyethyl (5R,6S)-6-(hydroxymethyl)-7-oxo-3-[(2R)-2-(tetrazol-1-yl)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CCOC(=O)OC(C)OC(=O)C1=C(C[C@@H](C)n2cnnn2)S[C@@H]2[C@@H](CO)C(=O)N12.
What is the InChIKey of 1-ethoxycarbonyloxyethyl (5R,6S)-6-(hydroxymethyl)-7-oxo-3-[(2R)-2-(tetrazol-1-yl)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is CCEASGUJOYTGAH-UKHCSUJQSA-N. The full InChI is InChI=1S/C16H21N5O7S/c1-4-26-16(25)28-9(3)27-15(24)12-11(5-8(2)20-7-17-18-19-20)29-14-10(6-22)13(23)21(12)14/h7-10,14,22H,4-6H2,1-3H3/t8-,9?,10+,14-/m1/s1.
What are the key properties of 1-ethoxycarbonyloxyethyl (5R,6S)-6-(hydroxymethyl)-7-oxo-3-[(2R)-2-(tetrazol-1-yl)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
1-ethoxycarbonyloxyethyl (5R,6S)-6-(hydroxymethyl)-7-oxo-3-[(2R)-2-(tetrazol-1-yl)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 427.44 g/mol, XLogP of 0.42, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxycarbonyloxyethyl (5R,6S)-6-(hydroxymethyl)-7-oxo-3-[(2R)-2-(tetrazol-1-yl)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 70410099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).