(3S)-8-pyrrolidin-1-ylsulfonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C13H23N3O4S — CID 97113028

IUPAC(3S)-8-pyrrolidin-1-ylsulfonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESO=C(O)[C@@H]1CC2(CCN(S(=O)(=O)N3CCCC3)CC2)CN1
InChIInChI=1S/C13H23N3O4S/c17-12(18)11-9-13(10-14-11)3-7-16(8-4-13)21(19,20)15-5-1-2-6-15/h11,14H,1-10H2,(H,17,18)/t11-/m0/s1
InChIKeyBDTZYJQZVBTMEH-NSHDSACASA-N
MW317.41 g/mol
LogP-0.14
Rot. Bonds3

About (3S)-8-pyrrolidin-1-ylsulfonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

(3S)-8-pyrrolidin-1-ylsulfonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 97113028) has the molecular formula C13H23N3O4S and a molecular weight of 317.41 g/mol. Its IUPAC name is (3S)-8-pyrrolidin-1-ylsulfonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-8-pyrrolidin-1-ylsulfonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID97113028
Molecular FormulaC13H23N3O4S
Molecular Weight317.41 g/mol
Exact Mass317.14
IUPAC Name(3S)-8-pyrrolidin-1-ylsulfonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESO=C(O)[C@@H]1CC2(CCN(S(=O)(=O)N3CCCC3)CC2)CN1
InChIInChI=1S/C13H23N3O4S/c17-12(18)11-9-13(10-14-11)3-7-16(8-4-13)21(19,20)15-5-1-2-6-15/h11,14H,1-10H2,(H,17,18)/t11-/m0/s1
InChIKeyBDTZYJQZVBTMEH-NSHDSACASA-N
XLogP-0.14
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-8-cyclopropylsulfonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 97152330
8-[(3-methylphenyl)methylsulfonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 72858655
(3R)-8-[(3-methylphenyl)methylsulfonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 97118097
2,6-diazaspiro[3.4]octane-7-carboxylic acid
CID 165458055
(3S)-8-(5-methyl-1,3,4-thiadiazol-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 97122563
8-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56915366
(3R)-8-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 97132058
4-methyl-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxylic acid
CID 63123862
(3R)-8-(2-chloro-6-fluorobenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 97153688
1-(4,4-dimethylpiperidin-1-yl)sulfonylpiperidine-3-carboxylic acid
CID 62936890
3-amino-1-piperidin-1-ylsulfonylpyrrolidine-3-carboxylic acid
CID 107323968
(3S)-8-(4,6-dimethylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 97120302

Frequently Asked Questions

What is the IUPAC name of (3S)-8-pyrrolidin-1-ylsulfonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3S)-8-pyrrolidin-1-ylsulfonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 97113028) is (3S)-8-pyrrolidin-1-ylsulfonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3S)-8-pyrrolidin-1-ylsulfonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3S)-8-pyrrolidin-1-ylsulfonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid is O=C(O)[C@@H]1CC2(CCN(S(=O)(=O)N3CCCC3)CC2)CN1.
What is the InChIKey of (3S)-8-pyrrolidin-1-ylsulfonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is BDTZYJQZVBTMEH-NSHDSACASA-N. The full InChI is InChI=1S/C13H23N3O4S/c17-12(18)11-9-13(10-14-11)3-7-16(8-4-13)21(19,20)15-5-1-2-6-15/h11,14H,1-10H2,(H,17,18)/t11-/m0/s1.
What are the key properties of (3S)-8-pyrrolidin-1-ylsulfonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
(3S)-8-pyrrolidin-1-ylsulfonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 317.41 g/mol, XLogP of -0.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-pyrrolidin-1-ylsulfonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 97113028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).