(2R)-2-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-3-hydroxy-3-oxopropane-1-sulfinate

C13H20NO7S2- — CID 57003661

IUPAC(2R)-2-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-3-hydroxy-3-oxopropane-1-sulfinate
SMILESCC1(C)C2CC[C@@]1(CS(=O)(=O)N[C@@H](CS(=O)[O-])C(=O)O)C(=O)C2
InChIInChI=1S/C13H21NO7S2/c1-12(2)8-3-4-13(12,10(15)5-8)7-23(20,21)14-9(11(16)17)6-22(18)19/h8-9,14H,3-7H2,1-2H3,(H,16,17)(H,18,19)/p-1/t8?,9-,13+/m0/s1
InChIKeyVMUPXLUUJGKCNL-AAHVFUIXSA-M
MW366.44 g/mol
LogP-0.37
Rot. Bonds7

About (2R)-2-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-3-hydroxy-3-oxopropane-1-sulfinate

(2R)-2-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-3-hydroxy-3-oxopropane-1-sulfinate (PubChem CID 57003661) has the molecular formula C13H20NO7S2- and a molecular weight of 366.44 g/mol. Its IUPAC name is (2R)-2-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-3-hydroxy-3-oxopropane-1-sulfinate.

Molecular Properties

Compound Name(2R)-2-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-3-hydroxy-3-oxopropane-1-sulfinate
PubChem CID57003661
Molecular FormulaC13H20NO7S2-
Molecular Weight366.44 g/mol
Exact Mass366.07
IUPAC Name(2R)-2-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-3-hydroxy-3-oxopropane-1-sulfinate
SMILESCC1(C)C2CC[C@@]1(CS(=O)(=O)N[C@@H](CS(=O)[O-])C(=O)O)C(=O)C2
InChIInChI=1S/C13H21NO7S2/c1-12(2)8-3-4-13(12,10(15)5-8)7-23(20,21)14-9(11(16)17)6-22(18)19/h8-9,14H,3-7H2,1-2H3,(H,16,17)(H,18,19)/p-1/t8?,9-,13+/m0/s1
InChIKeyVMUPXLUUJGKCNL-AAHVFUIXSA-M
XLogP-0.37
TPSA140.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-3-hydroxy-3-oxopropane-1-sulfinate?
The IUPAC name of (2R)-2-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-3-hydroxy-3-oxopropane-1-sulfinate (CID 57003661) is (2R)-2-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-3-hydroxy-3-oxopropane-1-sulfinate.
What is the SMILES notation for (2R)-2-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-3-hydroxy-3-oxopropane-1-sulfinate?
The canonical SMILES for (2R)-2-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-3-hydroxy-3-oxopropane-1-sulfinate is CC1(C)C2CC[C@@]1(CS(=O)(=O)N[C@@H](CS(=O)[O-])C(=O)O)C(=O)C2.
What is the InChIKey of (2R)-2-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-3-hydroxy-3-oxopropane-1-sulfinate?
The InChIKey is VMUPXLUUJGKCNL-AAHVFUIXSA-M. The full InChI is InChI=1S/C13H21NO7S2/c1-12(2)8-3-4-13(12,10(15)5-8)7-23(20,21)14-9(11(16)17)6-22(18)19/h8-9,14H,3-7H2,1-2H3,(H,16,17)(H,18,19)/p-1/t8?,9-,13+/m0/s1.
What are the key properties of (2R)-2-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-3-hydroxy-3-oxopropane-1-sulfinate?
(2R)-2-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-3-hydroxy-3-oxopropane-1-sulfinate has a molecular weight of 366.44 g/mol, XLogP of -0.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-3-hydroxy-3-oxopropane-1-sulfinate is sourced from PubChem (CID 57003661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).