4-(methoxycarbonylamino)-2-[(2S,3R)-3-methoxycarbonylpyrrolidin-2-yl]benzenesulfinate

C14H17N2O6S- — CID 70953762

IUPAC4-(methoxycarbonylamino)-2-[(2S,3R)-3-methoxycarbonylpyrrolidin-2-yl]benzenesulfinate
SMILESCOC(=O)Nc1ccc(S(=O)[O-])c([C@H]2NCC[C@H]2C(=O)OC)c1
InChIInChI=1S/C14H18N2O6S/c1-21-13(17)9-5-6-15-12(9)10-7-8(16-14(18)22-2)3-4-11(10)23(19)20/h3-4,7,9,12,15H,5-6H2,1-2H3,(H,16,18)(H,19,20)/p-1/t9-,12+/m1/s1
InChIKeyKUDDTKYBOHHKMO-SKDRFNHKSA-M
MW341.37 g/mol
LogP0.93
Rot. Bonds4

About 4-(methoxycarbonylamino)-2-[(2S,3R)-3-methoxycarbonylpyrrolidin-2-yl]benzenesulfinate

4-(methoxycarbonylamino)-2-[(2S,3R)-3-methoxycarbonylpyrrolidin-2-yl]benzenesulfinate (PubChem CID 70953762) has the molecular formula C14H17N2O6S- and a molecular weight of 341.37 g/mol. Its IUPAC name is 4-(methoxycarbonylamino)-2-[(2S,3R)-3-methoxycarbonylpyrrolidin-2-yl]benzenesulfinate.

Molecular Properties

Compound Name4-(methoxycarbonylamino)-2-[(2S,3R)-3-methoxycarbonylpyrrolidin-2-yl]benzenesulfinate
PubChem CID70953762
Molecular FormulaC14H17N2O6S-
Molecular Weight341.37 g/mol
Exact Mass341.08
IUPAC Name4-(methoxycarbonylamino)-2-[(2S,3R)-3-methoxycarbonylpyrrolidin-2-yl]benzenesulfinate
SMILESCOC(=O)Nc1ccc(S(=O)[O-])c([C@H]2NCC[C@H]2C(=O)OC)c1
InChIInChI=1S/C14H18N2O6S/c1-21-13(17)9-5-6-15-12(9)10-7-8(16-14(18)22-2)3-4-11(10)23(19)20/h3-4,7,9,12,15H,5-6H2,1-2H3,(H,16,18)(H,19,20)/p-1/t9-,12+/m1/s1
InChIKeyKUDDTKYBOHHKMO-SKDRFNHKSA-M
XLogP0.93
TPSA116.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 4-(methoxycarbonylamino)-2-[(2S,3R)-3-methoxycarbonylpyrrolidin-2-yl]benzenesulfinate?
The IUPAC name of 4-(methoxycarbonylamino)-2-[(2S,3R)-3-methoxycarbonylpyrrolidin-2-yl]benzenesulfinate (CID 70953762) is 4-(methoxycarbonylamino)-2-[(2S,3R)-3-methoxycarbonylpyrrolidin-2-yl]benzenesulfinate.
What is the SMILES notation for 4-(methoxycarbonylamino)-2-[(2S,3R)-3-methoxycarbonylpyrrolidin-2-yl]benzenesulfinate?
The canonical SMILES for 4-(methoxycarbonylamino)-2-[(2S,3R)-3-methoxycarbonylpyrrolidin-2-yl]benzenesulfinate is COC(=O)Nc1ccc(S(=O)[O-])c([C@H]2NCC[C@H]2C(=O)OC)c1.
What is the InChIKey of 4-(methoxycarbonylamino)-2-[(2S,3R)-3-methoxycarbonylpyrrolidin-2-yl]benzenesulfinate?
The InChIKey is KUDDTKYBOHHKMO-SKDRFNHKSA-M. The full InChI is InChI=1S/C14H18N2O6S/c1-21-13(17)9-5-6-15-12(9)10-7-8(16-14(18)22-2)3-4-11(10)23(19)20/h3-4,7,9,12,15H,5-6H2,1-2H3,(H,16,18)(H,19,20)/p-1/t9-,12+/m1/s1.
What are the key properties of 4-(methoxycarbonylamino)-2-[(2S,3R)-3-methoxycarbonylpyrrolidin-2-yl]benzenesulfinate?
4-(methoxycarbonylamino)-2-[(2S,3R)-3-methoxycarbonylpyrrolidin-2-yl]benzenesulfinate has a molecular weight of 341.37 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxycarbonylamino)-2-[(2S,3R)-3-methoxycarbonylpyrrolidin-2-yl]benzenesulfinate is sourced from PubChem (CID 70953762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).