(1S,5R)-2-[[(6S)-1,4-oxazepan-6-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid

C11H18N4O6S — CID 24855898

IUPAC(1S,5R)-2-[[(6S)-1,4-oxazepan-6-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
SMILESO=C(N[C@H]1CNCCOC1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O
InChIInChI=1S/C11H18N4O6S/c16-10-9-8(15(10)22(18,19)20)1-3-14(9)11(17)13-7-5-12-2-4-21-6-7/h7-9,12H,1-6H2,(H,13,17)(H,18,19,20)/t7-,8+,9-/m0/s1
InChIKeyYLGRIEITHGXNOU-YIZRAAEISA-N
MW334.35 g/mol
LogP-2.23
Rot. Bonds2

About (1S,5R)-2-[[(6S)-1,4-oxazepan-6-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid

(1S,5R)-2-[[(6S)-1,4-oxazepan-6-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid (PubChem CID 24855898) has the molecular formula C11H18N4O6S and a molecular weight of 334.35 g/mol. Its IUPAC name is (1S,5R)-2-[[(6S)-1,4-oxazepan-6-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid.

Molecular Properties

Compound Name(1S,5R)-2-[[(6S)-1,4-oxazepan-6-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
PubChem CID24855898
Molecular FormulaC11H18N4O6S
Molecular Weight334.35 g/mol
Exact Mass334.09
IUPAC Name(1S,5R)-2-[[(6S)-1,4-oxazepan-6-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
SMILESO=C(N[C@H]1CNCCOC1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O
InChIInChI=1S/C11H18N4O6S/c16-10-9-8(15(10)22(18,19)20)1-3-14(9)11(17)13-7-5-12-2-4-21-6-7/h7-9,12H,1-6H2,(H,13,17)(H,18,19,20)/t7-,8+,9-/m0/s1
InChIKeyYLGRIEITHGXNOU-YIZRAAEISA-N
XLogP-2.23
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 5-2.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-2-[[(6S)-1,4-oxazepan-6-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The IUPAC name of (1S,5R)-2-[[(6S)-1,4-oxazepan-6-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid (CID 24855898) is (1S,5R)-2-[[(6S)-1,4-oxazepan-6-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid.
What is the SMILES notation for (1S,5R)-2-[[(6S)-1,4-oxazepan-6-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The canonical SMILES for (1S,5R)-2-[[(6S)-1,4-oxazepan-6-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid is O=C(N[C@H]1CNCCOC1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O.
What is the InChIKey of (1S,5R)-2-[[(6S)-1,4-oxazepan-6-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The InChIKey is YLGRIEITHGXNOU-YIZRAAEISA-N. The full InChI is InChI=1S/C11H18N4O6S/c16-10-9-8(15(10)22(18,19)20)1-3-14(9)11(17)13-7-5-12-2-4-21-6-7/h7-9,12H,1-6H2,(H,13,17)(H,18,19,20)/t7-,8+,9-/m0/s1.
What are the key properties of (1S,5R)-2-[[(6S)-1,4-oxazepan-6-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
(1S,5R)-2-[[(6S)-1,4-oxazepan-6-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid has a molecular weight of 334.35 g/mol, XLogP of -2.23, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-2-[[(6S)-1,4-oxazepan-6-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid is sourced from PubChem (CID 24855898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).