(3R)-3-[benzenesulfonyl(ethyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid

C17H24N2O5S — CID 126505839

IUPAC(3R)-3-[benzenesulfonyl(ethyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESCCN([C@H]1COC2(CCN(C(=O)O)CC2)C1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H24N2O5S/c1-2-19(25(22,23)15-6-4-3-5-7-15)14-12-17(24-13-14)8-10-18(11-9-17)16(20)21/h3-7,14H,2,8-13H2,1H3,(H,20,21)/t14-/m1/s1
InChIKeyRGZYQCHQLUYZIB-CQSZACIVSA-N
MW368.46 g/mol
LogP2.00
Rot. Bonds4

About (3R)-3-[benzenesulfonyl(ethyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid

(3R)-3-[benzenesulfonyl(ethyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid (PubChem CID 126505839) has the molecular formula C17H24N2O5S and a molecular weight of 368.46 g/mol. Its IUPAC name is (3R)-3-[benzenesulfonyl(ethyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[benzenesulfonyl(ethyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
PubChem CID126505839
Molecular FormulaC17H24N2O5S
Molecular Weight368.46 g/mol
Exact Mass368.14
IUPAC Name(3R)-3-[benzenesulfonyl(ethyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESCCN([C@H]1COC2(CCN(C(=O)O)CC2)C1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H24N2O5S/c1-2-19(25(22,23)15-6-4-3-5-7-15)14-12-17(24-13-14)8-10-18(11-9-17)16(20)21/h3-7,14H,2,8-13H2,1H3,(H,20,21)/t14-/m1/s1
InChIKeyRGZYQCHQLUYZIB-CQSZACIVSA-N
XLogP2.00
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[benzenesulfonyl(ethyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The IUPAC name of (3R)-3-[benzenesulfonyl(ethyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid (CID 126505839) is (3R)-3-[benzenesulfonyl(ethyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[benzenesulfonyl(ethyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The canonical SMILES for (3R)-3-[benzenesulfonyl(ethyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid is CCN([C@H]1COC2(CCN(C(=O)O)CC2)C1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (3R)-3-[benzenesulfonyl(ethyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The InChIKey is RGZYQCHQLUYZIB-CQSZACIVSA-N. The full InChI is InChI=1S/C17H24N2O5S/c1-2-19(25(22,23)15-6-4-3-5-7-15)14-12-17(24-13-14)8-10-18(11-9-17)16(20)21/h3-7,14H,2,8-13H2,1H3,(H,20,21)/t14-/m1/s1.
What are the key properties of (3R)-3-[benzenesulfonyl(ethyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
(3R)-3-[benzenesulfonyl(ethyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid has a molecular weight of 368.46 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[benzenesulfonyl(ethyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid is sourced from PubChem (CID 126505839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).