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

C18H22N2O7S — CID 67894438

IUPAC1-ethoxycarbonyloxyethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-pyridin-3-yl-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
SMILESCCOC(=O)OC(C)OC(=O)C1(c2cccnc2)CN2C(=O)[C@H]([C@@H](C)O)[C@H]2S1
InChIInChI=1S/C18H22N2O7S/c1-4-25-17(24)27-11(3)26-16(23)18(12-6-5-7-19-8-12)9-20-14(22)13(10(2)21)15(20)28-18/h5-8,10-11,13,15,21H,4,9H2,1-3H3/t10-,11?,13+,15-,18?/m1/s1
InChIKeyRWEUHYXKYTUAIZ-WNMMHPDLSA-N
MW410.45 g/mol
LogP1.25
Rot. Bonds6

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

1-ethoxycarbonyloxyethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-pyridin-3-yl-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate (PubChem CID 67894438) has the molecular formula C18H22N2O7S and a molecular weight of 410.45 g/mol. Its IUPAC name is 1-ethoxycarbonyloxyethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-pyridin-3-yl-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate.

Molecular Properties

Compound Name1-ethoxycarbonyloxyethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-pyridin-3-yl-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
PubChem CID67894438
Molecular FormulaC18H22N2O7S
Molecular Weight410.45 g/mol
Exact Mass410.11
IUPAC Name1-ethoxycarbonyloxyethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-pyridin-3-yl-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
SMILESCCOC(=O)OC(C)OC(=O)C1(c2cccnc2)CN2C(=O)[C@H]([C@@H](C)O)[C@H]2S1
InChIInChI=1S/C18H22N2O7S/c1-4-25-17(24)27-11(3)26-16(23)18(12-6-5-7-19-8-12)9-20-14(22)13(10(2)21)15(20)28-18/h5-8,10-11,13,15,21H,4,9H2,1-3H3/t10-,11?,13+,15-,18?/m1/s1
InChIKeyRWEUHYXKYTUAIZ-WNMMHPDLSA-N
XLogP1.25
TPSA115.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-ethoxycarbonyloxyethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-pyridin-3-yl-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxycarbonyloxyethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-pyridin-3-yl-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate?
The IUPAC name of 1-ethoxycarbonyloxyethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-pyridin-3-yl-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate (CID 67894438) is 1-ethoxycarbonyloxyethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-pyridin-3-yl-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate.
What is the SMILES notation for 1-ethoxycarbonyloxyethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-pyridin-3-yl-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate?
The canonical SMILES for 1-ethoxycarbonyloxyethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-pyridin-3-yl-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate is CCOC(=O)OC(C)OC(=O)C1(c2cccnc2)CN2C(=O)[C@H]([C@@H](C)O)[C@H]2S1.
What is the InChIKey of 1-ethoxycarbonyloxyethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-pyridin-3-yl-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate?
The InChIKey is RWEUHYXKYTUAIZ-WNMMHPDLSA-N. The full InChI is InChI=1S/C18H22N2O7S/c1-4-25-17(24)27-11(3)26-16(23)18(12-6-5-7-19-8-12)9-20-14(22)13(10(2)21)15(20)28-18/h5-8,10-11,13,15,21H,4,9H2,1-3H3/t10-,11?,13+,15-,18?/m1/s1.
What are the key properties of 1-ethoxycarbonyloxyethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-pyridin-3-yl-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate?
1-ethoxycarbonyloxyethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-pyridin-3-yl-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate has a molecular weight of 410.45 g/mol, XLogP of 1.25, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxycarbonyloxyethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-pyridin-3-yl-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate is sourced from PubChem (CID 67894438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).