sodium (3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-sulfinate

C9H16NNaO4S — CID 163409851

IUPACsodium (3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-sulfinate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](S(=O)[O-])C1.[Na+]
InChIInChI=1S/C9H17NO4S.Na/c1-9(2,3)14-8(11)10-5-4-7(6-10)15(12)13;/h7H,4-6H2,1-3H3,(H,12,13);/q;+1/p-1/t7-;/m1./s1
InChIKeyOKCQFZCTMMHGSD-OGFXRTJISA-M
MW257.29 g/mol
LogP-2.12
Rot. Bonds1

About sodium (3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-sulfinate

sodium (3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-sulfinate (PubChem CID 163409851) has the molecular formula C9H16NNaO4S and a molecular weight of 257.29 g/mol. Its IUPAC name is sodium (3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-sulfinate.

Molecular Properties

Compound Namesodium (3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-sulfinate
PubChem CID163409851
Molecular FormulaC9H16NNaO4S
Molecular Weight257.29 g/mol
Exact Mass257.07
IUPAC Namesodium (3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-sulfinate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](S(=O)[O-])C1.[Na+]
InChIInChI=1S/C9H17NO4S.Na/c1-9(2,3)14-8(11)10-5-4-7(6-10)15(12)13;/h7H,4-6H2,1-3H3,(H,12,13);/q;+1/p-1/t7-;/m1./s1
InChIKeyOKCQFZCTMMHGSD-OGFXRTJISA-M
XLogP-2.12
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 5-2.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 sodium (3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-sulfinate?
The IUPAC name of sodium (3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-sulfinate (CID 163409851) is sodium (3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-sulfinate.
What is the SMILES notation for sodium (3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-sulfinate?
The canonical SMILES for sodium (3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-sulfinate is CC(C)(C)OC(=O)N1CC[C@@H](S(=O)[O-])C1.[Na+].
What is the InChIKey of sodium (3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-sulfinate?
The InChIKey is OKCQFZCTMMHGSD-OGFXRTJISA-M. The full InChI is InChI=1S/C9H17NO4S.Na/c1-9(2,3)14-8(11)10-5-4-7(6-10)15(12)13;/h7H,4-6H2,1-3H3,(H,12,13);/q;+1/p-1/t7-;/m1./s1.
What are the key properties of sodium (3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-sulfinate?
sodium (3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-sulfinate has a molecular weight of 257.29 g/mol, XLogP of -2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-sulfinate is sourced from PubChem (CID 163409851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).