(3S,4R)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-4-phenylpyrrolidin-3-amine;hydrochloride

C17H26ClN3O4S — CID 120767094

IUPAC(3S,4R)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-4-phenylpyrrolidin-3-amine;hydrochloride
SMILESCl.N[C@@H]1CN(S(=O)(=O)N2CCC3(CC2)OCCO3)C[C@H]1c1ccccc1
InChIInChI=1S/C17H25N3O4S.ClH/c18-16-13-20(12-15(16)14-4-2-1-3-5-14)25(21,22)19-8-6-17(7-9-19)23-10-11-24-17;/h1-5,15-16H,6-13,18H2;1H/t15-,16+;/m0./s1
InChIKeyDKMUMNAYTJZELS-IDVLALEDSA-N
MW403.93 g/mol
LogP0.92
Rot. Bonds3

About (3S,4R)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-4-phenylpyrrolidin-3-amine;hydrochloride

(3S,4R)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-4-phenylpyrrolidin-3-amine;hydrochloride (PubChem CID 120767094) has the molecular formula C17H26ClN3O4S and a molecular weight of 403.93 g/mol. Its IUPAC name is (3S,4R)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-4-phenylpyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(3S,4R)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-4-phenylpyrrolidin-3-amine;hydrochloride
PubChem CID120767094
Molecular FormulaC17H26ClN3O4S
Molecular Weight403.93 g/mol
Exact Mass403.13
IUPAC Name(3S,4R)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-4-phenylpyrrolidin-3-amine;hydrochloride
SMILESCl.N[C@@H]1CN(S(=O)(=O)N2CCC3(CC2)OCCO3)C[C@H]1c1ccccc1
InChIInChI=1S/C17H25N3O4S.ClH/c18-16-13-20(12-15(16)14-4-2-1-3-5-14)25(21,22)19-8-6-17(7-9-19)23-10-11-24-17;/h1-5,15-16H,6-13,18H2;1H/t15-,16+;/m0./s1
InChIKeyDKMUMNAYTJZELS-IDVLALEDSA-N
XLogP0.92
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.93
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-1-cyclopropylsulfonyl-4-phenylpyrrolidin-3-amine
CID 114263407
(3S,4R)-1-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766427
8-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 51077690
(3S,4R)-1-(5-methylfuran-2-yl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766530
(3S,4R)-3-amino-4-phenyl-N-propan-2-ylpyrrolidine-1-sulfonamide;hydrochloride
CID 120876883
(3S,4R)-4-phenyl-1-(2-phenylethylsulfonyl)pyrrolidin-3-amine;hydrochloride
CID 120766936
(3S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766609
(3S,4R)-4-phenyl-1-thiophen-2-ylsulfonylpyrrolidin-3-amine;hydrochloride
CID 120766691
(3S,4R)-1-(3,5-difluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 120767014
(3S,4R)-3-amino-N-methyl-4-phenyl-N-propan-2-ylpyrrolidine-1-sulfonamide
CID 120767038
(3S,4R)-1-(3-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766465
(3S,4R)-1-(2-methylpyrazol-3-yl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 120766460

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-4-phenylpyrrolidin-3-amine;hydrochloride?
The IUPAC name of (3S,4R)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-4-phenylpyrrolidin-3-amine;hydrochloride (CID 120767094) is (3S,4R)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-4-phenylpyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for (3S,4R)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-4-phenylpyrrolidin-3-amine;hydrochloride?
The canonical SMILES for (3S,4R)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-4-phenylpyrrolidin-3-amine;hydrochloride is Cl.N[C@@H]1CN(S(=O)(=O)N2CCC3(CC2)OCCO3)C[C@H]1c1ccccc1.
What is the InChIKey of (3S,4R)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-4-phenylpyrrolidin-3-amine;hydrochloride?
The InChIKey is DKMUMNAYTJZELS-IDVLALEDSA-N. The full InChI is InChI=1S/C17H25N3O4S.ClH/c18-16-13-20(12-15(16)14-4-2-1-3-5-14)25(21,22)19-8-6-17(7-9-19)23-10-11-24-17;/h1-5,15-16H,6-13,18H2;1H/t15-,16+;/m0./s1.
What are the key properties of (3S,4R)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-4-phenylpyrrolidin-3-amine;hydrochloride?
(3S,4R)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-4-phenylpyrrolidin-3-amine;hydrochloride has a molecular weight of 403.93 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-4-phenylpyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 120767094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).