N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-morpholin-4-ylacetamide

C14H28N4O4S — CID 91911012

IUPACN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-morpholin-4-ylacetamide
SMILESCN(C)C[C@@H]1CN(S(C)(=O)=O)C[C@H]1NC(=O)CN1CCOCC1
InChIInChI=1S/C14H28N4O4S/c1-16(2)8-12-9-18(23(3,20)21)10-13(12)15-14(19)11-17-4-6-22-7-5-17/h12-13H,4-11H2,1-3H3,(H,15,19)/t12-,13-/m1/s1
InChIKeyFTCABILWABOKSA-CHWSQXEVSA-N
MW348.47 g/mol
LogP-1.74
Rot. Bonds6

About N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-morpholin-4-ylacetamide

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-morpholin-4-ylacetamide (PubChem CID 91911012) has the molecular formula C14H28N4O4S and a molecular weight of 348.47 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-morpholin-4-ylacetamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-morpholin-4-ylacetamide
PubChem CID91911012
Molecular FormulaC14H28N4O4S
Molecular Weight348.47 g/mol
Exact Mass348.18
IUPAC NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-morpholin-4-ylacetamide
SMILESCN(C)C[C@@H]1CN(S(C)(=O)=O)C[C@H]1NC(=O)CN1CCOCC1
InChIInChI=1S/C14H28N4O4S/c1-16(2)8-12-9-18(23(3,20)21)10-13(12)15-14(19)11-17-4-6-22-7-5-17/h12-13H,4-11H2,1-3H3,(H,15,19)/t12-,13-/m1/s1
InChIKeyFTCABILWABOKSA-CHWSQXEVSA-N
XLogP-1.74
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 5-1.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-morpholin-4-ylacetamide?
The IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-morpholin-4-ylacetamide (CID 91911012) is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-morpholin-4-ylacetamide.
What is the SMILES notation for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-morpholin-4-ylacetamide?
The canonical SMILES for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-morpholin-4-ylacetamide is CN(C)C[C@@H]1CN(S(C)(=O)=O)C[C@H]1NC(=O)CN1CCOCC1.
What is the InChIKey of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-morpholin-4-ylacetamide?
The InChIKey is FTCABILWABOKSA-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H28N4O4S/c1-16(2)8-12-9-18(23(3,20)21)10-13(12)15-14(19)11-17-4-6-22-7-5-17/h12-13H,4-11H2,1-3H3,(H,15,19)/t12-,13-/m1/s1.
What are the key properties of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-morpholin-4-ylacetamide?
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-morpholin-4-ylacetamide has a molecular weight of 348.47 g/mol, XLogP of -1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-morpholin-4-ylacetamide is sourced from PubChem (CID 91911012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).