(2,5-dioxopyrrolidin-1-yl) (3R)-3-[benzenesulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

C20H25N3O7S — CID 135238383

IUPAC(2,5-dioxopyrrolidin-1-yl) (3R)-3-[benzenesulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCN([C@H]1COC2(CCN(C(=O)ON3C(=O)CCC3=O)CC2)C1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H25N3O7S/c1-21(31(27,28)16-5-3-2-4-6-16)15-13-20(29-14-15)9-11-22(12-10-20)19(26)30-23-17(24)7-8-18(23)25/h2-6,15H,7-14H2,1H3/t15-/m1/s1
InChIKeyUKIABUUNCSUJGX-OAHLLOKOSA-N
MW451.50 g/mol
LogP1.13
Rot. Bonds4

About (2,5-dioxopyrrolidin-1-yl) (3R)-3-[benzenesulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

(2,5-dioxopyrrolidin-1-yl) (3R)-3-[benzenesulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 135238383) has the molecular formula C20H25N3O7S and a molecular weight of 451.50 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (3R)-3-[benzenesulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) (3R)-3-[benzenesulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID135238383
Molecular FormulaC20H25N3O7S
Molecular Weight451.50 g/mol
Exact Mass451.14
IUPAC Name(2,5-dioxopyrrolidin-1-yl) (3R)-3-[benzenesulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCN([C@H]1COC2(CCN(C(=O)ON3C(=O)CCC3=O)CC2)C1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H25N3O7S/c1-21(31(27,28)16-5-3-2-4-6-16)15-13-20(29-14-15)9-11-22(12-10-20)19(26)30-23-17(24)7-8-18(23)25/h2-6,15H,7-14H2,1H3/t15-/m1/s1
InChIKeyUKIABUUNCSUJGX-OAHLLOKOSA-N
XLogP1.13
TPSA113.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (3R)-3-[benzenesulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (3R)-3-[benzenesulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 135238383) is (2,5-dioxopyrrolidin-1-yl) (3R)-3-[benzenesulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (3R)-3-[benzenesulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (3R)-3-[benzenesulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is CN([C@H]1COC2(CCN(C(=O)ON3C(=O)CCC3=O)CC2)C1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (3R)-3-[benzenesulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is UKIABUUNCSUJGX-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H25N3O7S/c1-21(31(27,28)16-5-3-2-4-6-16)15-13-20(29-14-15)9-11-22(12-10-20)19(26)30-23-17(24)7-8-18(23)25/h2-6,15H,7-14H2,1H3/t15-/m1/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) (3R)-3-[benzenesulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
(2,5-dioxopyrrolidin-1-yl) (3R)-3-[benzenesulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 451.50 g/mol, XLogP of 1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) (3R)-3-[benzenesulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 135238383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).