(2S,3R)-2-benzyl-1-cyclopropylsulfonyl-N,N-dimethylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid

C18H25F3N2O4S — CID 127022614

IUPAC(2S,3R)-2-benzyl-1-cyclopropylsulfonyl-N,N-dimethylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid
SMILESCN(C)[C@@H]1CCN(S(=O)(=O)C2CC2)[C@H]1Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O2S.C2HF3O2/c1-17(2)15-10-11-18(21(19,20)14-8-9-14)16(15)12-13-6-4-3-5-7-13;3-2(4,5)1(6)7/h3-7,14-16H,8-12H2,1-2H3;(H,6,7)/t15-,16+;/m1./s1
InChIKeyYNIMWDKRYVGVDK-RCPFAERMSA-N
MW422.47 g/mol
LogP2.36
Rot. Bonds5

About (2S,3R)-2-benzyl-1-cyclopropylsulfonyl-N,N-dimethylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid

(2S,3R)-2-benzyl-1-cyclopropylsulfonyl-N,N-dimethylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 127022614) has the molecular formula C18H25F3N2O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is (2S,3R)-2-benzyl-1-cyclopropylsulfonyl-N,N-dimethylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,3R)-2-benzyl-1-cyclopropylsulfonyl-N,N-dimethylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid
PubChem CID127022614
Molecular FormulaC18H25F3N2O4S
Molecular Weight422.47 g/mol
Exact Mass422.15
IUPAC Name(2S,3R)-2-benzyl-1-cyclopropylsulfonyl-N,N-dimethylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid
SMILESCN(C)[C@@H]1CCN(S(=O)(=O)C2CC2)[C@H]1Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O2S.C2HF3O2/c1-17(2)15-10-11-18(21(19,20)14-8-9-14)16(15)12-13-6-4-3-5-7-13;3-2(4,5)1(6)7/h3-7,14-16H,8-12H2,1-2H3;(H,6,7)/t15-,16+;/m1./s1
InChIKeyYNIMWDKRYVGVDK-RCPFAERMSA-N
XLogP2.36
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-benzyl-1-cyclopropylsulfonyl-N,N-dimethylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,3R)-2-benzyl-1-cyclopropylsulfonyl-N,N-dimethylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid (CID 127022614) is (2S,3R)-2-benzyl-1-cyclopropylsulfonyl-N,N-dimethylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,3R)-2-benzyl-1-cyclopropylsulfonyl-N,N-dimethylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,3R)-2-benzyl-1-cyclopropylsulfonyl-N,N-dimethylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid is CN(C)[C@@H]1CCN(S(=O)(=O)C2CC2)[C@H]1Cc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3R)-2-benzyl-1-cyclopropylsulfonyl-N,N-dimethylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is YNIMWDKRYVGVDK-RCPFAERMSA-N. The full InChI is InChI=1S/C16H24N2O2S.C2HF3O2/c1-17(2)15-10-11-18(21(19,20)14-8-9-14)16(15)12-13-6-4-3-5-7-13;3-2(4,5)1(6)7/h3-7,14-16H,8-12H2,1-2H3;(H,6,7)/t15-,16+;/m1./s1.
What are the key properties of (2S,3R)-2-benzyl-1-cyclopropylsulfonyl-N,N-dimethylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid?
(2S,3R)-2-benzyl-1-cyclopropylsulfonyl-N,N-dimethylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 422.47 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-benzyl-1-cyclopropylsulfonyl-N,N-dimethylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).