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

C13H22N2O5S — CID 126506408

IUPAC(3R)-3-[cyclopropylsulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESCN([C@H]1COC2(CCN(C(=O)O)CC2)C1)S(=O)(=O)C1CC1
InChIInChI=1S/C13H22N2O5S/c1-14(21(18,19)11-2-3-11)10-8-13(20-9-10)4-6-15(7-5-13)12(16)17/h10-11H,2-9H2,1H3,(H,16,17)/t10-/m1/s1
InChIKeyIAYPNZXQFNRMTF-SNVBAGLBSA-N
MW318.40 g/mol
LogP0.71
Rot. Bonds3

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

(3R)-3-[cyclopropylsulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid (PubChem CID 126506408) has the molecular formula C13H22N2O5S and a molecular weight of 318.40 g/mol. Its IUPAC name is (3R)-3-[cyclopropylsulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[cyclopropylsulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
PubChem CID126506408
Molecular FormulaC13H22N2O5S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name(3R)-3-[cyclopropylsulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESCN([C@H]1COC2(CCN(C(=O)O)CC2)C1)S(=O)(=O)C1CC1
InChIInChI=1S/C13H22N2O5S/c1-14(21(18,19)11-2-3-11)10-8-13(20-9-10)4-6-15(7-5-13)12(16)17/h10-11H,2-9H2,1H3,(H,16,17)/t10-/m1/s1
InChIKeyIAYPNZXQFNRMTF-SNVBAGLBSA-N
XLogP0.71
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[cyclopropylsulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The IUPAC name of (3R)-3-[cyclopropylsulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid (CID 126506408) is (3R)-3-[cyclopropylsulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[cyclopropylsulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The canonical SMILES for (3R)-3-[cyclopropylsulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid is CN([C@H]1COC2(CCN(C(=O)O)CC2)C1)S(=O)(=O)C1CC1.
What is the InChIKey of (3R)-3-[cyclopropylsulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The InChIKey is IAYPNZXQFNRMTF-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H22N2O5S/c1-14(21(18,19)11-2-3-11)10-8-13(20-9-10)4-6-15(7-5-13)12(16)17/h10-11H,2-9H2,1H3,(H,16,17)/t10-/m1/s1.
What are the key properties of (3R)-3-[cyclopropylsulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
(3R)-3-[cyclopropylsulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid has a molecular weight of 318.40 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[cyclopropylsulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid is sourced from PubChem (CID 126506408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).