2,2-dimethyl-4-[(3S)-3-[methyl(2-propan-2-yloxyethyl)amino]pyrrolidin-1-yl]oxane-4-carbonitrile;sulfane

C18H35N3O2S — CID 157113002

IUPAC2,2-dimethyl-4-[(3S)-3-[methyl(2-propan-2-yloxyethyl)amino]pyrrolidin-1-yl]oxane-4-carbonitrile;sulfane
SMILESCC(C)OCCN(C)[C@H]1CCN(C2(C#N)CCOC(C)(C)C2)C1.S
InChIInChI=1S/C18H33N3O2.H2S/c1-15(2)22-11-9-20(5)16-6-8-21(12-16)18(14-19)7-10-23-17(3,4)13-18;/h15-16H,6-13H2,1-5H3;1H2/t16-,18?;/m0./s1
InChIKeyAHBJSGSWFWMICC-DMYPFFKMSA-N
MW357.56 g/mol
LogP2.38
Rot. Bonds6

About 2,2-dimethyl-4-[(3S)-3-[methyl(2-propan-2-yloxyethyl)amino]pyrrolidin-1-yl]oxane-4-carbonitrile;sulfane

2,2-dimethyl-4-[(3S)-3-[methyl(2-propan-2-yloxyethyl)amino]pyrrolidin-1-yl]oxane-4-carbonitrile;sulfane (PubChem CID 157113002) has the molecular formula C18H35N3O2S and a molecular weight of 357.56 g/mol. Its IUPAC name is 2,2-dimethyl-4-[(3S)-3-[methyl(2-propan-2-yloxyethyl)amino]pyrrolidin-1-yl]oxane-4-carbonitrile;sulfane.

Molecular Properties

Compound Name2,2-dimethyl-4-[(3S)-3-[methyl(2-propan-2-yloxyethyl)amino]pyrrolidin-1-yl]oxane-4-carbonitrile;sulfane
PubChem CID157113002
Molecular FormulaC18H35N3O2S
Molecular Weight357.56 g/mol
Exact Mass357.24
IUPAC Name2,2-dimethyl-4-[(3S)-3-[methyl(2-propan-2-yloxyethyl)amino]pyrrolidin-1-yl]oxane-4-carbonitrile;sulfane
SMILESCC(C)OCCN(C)[C@H]1CCN(C2(C#N)CCOC(C)(C)C2)C1.S
InChIInChI=1S/C18H33N3O2.H2S/c1-15(2)22-11-9-20(5)16-6-8-21(12-16)18(14-19)7-10-23-17(3,4)13-18;/h15-16H,6-13H2,1-5H3;1H2/t16-,18?;/m0./s1
InChIKeyAHBJSGSWFWMICC-DMYPFFKMSA-N
XLogP2.38
TPSA48.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.56
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[(3S)-3-[methyl(2-propan-2-yloxyethyl)amino]pyrrolidin-1-yl]oxane-4-carbonitrile;sulfane?
The IUPAC name of 2,2-dimethyl-4-[(3S)-3-[methyl(2-propan-2-yloxyethyl)amino]pyrrolidin-1-yl]oxane-4-carbonitrile;sulfane (CID 157113002) is 2,2-dimethyl-4-[(3S)-3-[methyl(2-propan-2-yloxyethyl)amino]pyrrolidin-1-yl]oxane-4-carbonitrile;sulfane.
What is the SMILES notation for 2,2-dimethyl-4-[(3S)-3-[methyl(2-propan-2-yloxyethyl)amino]pyrrolidin-1-yl]oxane-4-carbonitrile;sulfane?
The canonical SMILES for 2,2-dimethyl-4-[(3S)-3-[methyl(2-propan-2-yloxyethyl)amino]pyrrolidin-1-yl]oxane-4-carbonitrile;sulfane is CC(C)OCCN(C)[C@H]1CCN(C2(C#N)CCOC(C)(C)C2)C1.S.
What is the InChIKey of 2,2-dimethyl-4-[(3S)-3-[methyl(2-propan-2-yloxyethyl)amino]pyrrolidin-1-yl]oxane-4-carbonitrile;sulfane?
The InChIKey is AHBJSGSWFWMICC-DMYPFFKMSA-N. The full InChI is InChI=1S/C18H33N3O2.H2S/c1-15(2)22-11-9-20(5)16-6-8-21(12-16)18(14-19)7-10-23-17(3,4)13-18;/h15-16H,6-13H2,1-5H3;1H2/t16-,18?;/m0./s1.
What are the key properties of 2,2-dimethyl-4-[(3S)-3-[methyl(2-propan-2-yloxyethyl)amino]pyrrolidin-1-yl]oxane-4-carbonitrile;sulfane?
2,2-dimethyl-4-[(3S)-3-[methyl(2-propan-2-yloxyethyl)amino]pyrrolidin-1-yl]oxane-4-carbonitrile;sulfane has a molecular weight of 357.56 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[(3S)-3-[methyl(2-propan-2-yloxyethyl)amino]pyrrolidin-1-yl]oxane-4-carbonitrile;sulfane is sourced from PubChem (CID 157113002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).