(2R)-2-amino-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-4-methylsulfanylbutan-1-one

C12H25N3O2S — CID 104908660

IUPAC(2R)-2-amino-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-4-methylsulfanylbutan-1-one
SMILESCSCC[C@@H](N)C(=O)N1CC(O)CC1CN(C)C
InChIInChI=1S/C12H25N3O2S/c1-14(2)7-9-6-10(16)8-15(9)12(17)11(13)4-5-18-3/h9-11,16H,4-8,13H2,1-3H3/t9?,10?,11-/m1/s1
InChIKeyGIGUMMVZDDCHMJ-VQXHTEKXSA-N
MW275.42 g/mol
LogP-0.41
Rot. Bonds6

About (2R)-2-amino-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-4-methylsulfanylbutan-1-one

(2R)-2-amino-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-4-methylsulfanylbutan-1-one (PubChem CID 104908660) has the molecular formula C12H25N3O2S and a molecular weight of 275.42 g/mol. Its IUPAC name is (2R)-2-amino-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-4-methylsulfanylbutan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-4-methylsulfanylbutan-1-one
PubChem CID104908660
Molecular FormulaC12H25N3O2S
Molecular Weight275.42 g/mol
Exact Mass275.17
IUPAC Name(2R)-2-amino-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-4-methylsulfanylbutan-1-one
SMILESCSCC[C@@H](N)C(=O)N1CC(O)CC1CN(C)C
InChIInChI=1S/C12H25N3O2S/c1-14(2)7-9-6-10(16)8-15(9)12(17)11(13)4-5-18-3/h9-11,16H,4-8,13H2,1-3H3/t9?,10?,11-/m1/s1
InChIKeyGIGUMMVZDDCHMJ-VQXHTEKXSA-N
XLogP-0.41
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-4-methylsulfanylbutan-1-one?
The IUPAC name of (2R)-2-amino-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-4-methylsulfanylbutan-1-one (CID 104908660) is (2R)-2-amino-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-4-methylsulfanylbutan-1-one.
What is the SMILES notation for (2R)-2-amino-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-4-methylsulfanylbutan-1-one?
The canonical SMILES for (2R)-2-amino-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-4-methylsulfanylbutan-1-one is CSCC[C@@H](N)C(=O)N1CC(O)CC1CN(C)C.
What is the InChIKey of (2R)-2-amino-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-4-methylsulfanylbutan-1-one?
The InChIKey is GIGUMMVZDDCHMJ-VQXHTEKXSA-N. The full InChI is InChI=1S/C12H25N3O2S/c1-14(2)7-9-6-10(16)8-15(9)12(17)11(13)4-5-18-3/h9-11,16H,4-8,13H2,1-3H3/t9?,10?,11-/m1/s1.
What are the key properties of (2R)-2-amino-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-4-methylsulfanylbutan-1-one?
(2R)-2-amino-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-4-methylsulfanylbutan-1-one has a molecular weight of 275.42 g/mol, XLogP of -0.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-4-methylsulfanylbutan-1-one is sourced from PubChem (CID 104908660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).