(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-amine

C8H19N3O2S — CID 90488126

IUPAC(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-amine
SMILESCN(C)C[C@@H]1CN(S(C)(=O)=O)C[C@H]1N
InChIInChI=1S/C8H19N3O2S/c1-10(2)4-7-5-11(6-8(7)9)14(3,12)13/h7-8H,4-6,9H2,1-3H3/t7-,8-/m1/s1
InChIKeyUBOHKDZCBLELNK-HTQZYQBOSA-N
MW221.33 g/mol
LogP-1.23
Rot. Bonds3

About (3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-amine

(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-amine (PubChem CID 90488126) has the molecular formula C8H19N3O2S and a molecular weight of 221.33 g/mol. Its IUPAC name is (3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-amine
PubChem CID90488126
Molecular FormulaC8H19N3O2S
Molecular Weight221.33 g/mol
Exact Mass221.12
IUPAC Name(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-amine
SMILESCN(C)C[C@@H]1CN(S(C)(=O)=O)C[C@H]1N
InChIInChI=1S/C8H19N3O2S/c1-10(2)4-7-5-11(6-8(7)9)14(3,12)13/h7-8H,4-6,9H2,1-3H3/t7-,8-/m1/s1
InChIKeyUBOHKDZCBLELNK-HTQZYQBOSA-N
XLogP-1.23
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 5-1.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-amine?
The IUPAC name of (3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-amine (CID 90488126) is (3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-amine is CN(C)C[C@@H]1CN(S(C)(=O)=O)C[C@H]1N.
What is the InChIKey of (3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-amine?
The InChIKey is UBOHKDZCBLELNK-HTQZYQBOSA-N. The full InChI is InChI=1S/C8H19N3O2S/c1-10(2)4-7-5-11(6-8(7)9)14(3,12)13/h7-8H,4-6,9H2,1-3H3/t7-,8-/m1/s1.
What are the key properties of (3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-amine?
(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-amine has a molecular weight of 221.33 g/mol, XLogP of -1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-amine is sourced from PubChem (CID 90488126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).