3-cyclopentyl-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]propanamide

C16H31N3O3S — CID 91911002

IUPAC3-cyclopentyl-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]propanamide
SMILESCN(C)C[C@@H]1CN(S(C)(=O)=O)C[C@H]1NC(=O)CCC1CCCC1
InChIInChI=1S/C16H31N3O3S/c1-18(2)10-14-11-19(23(3,21)22)12-15(14)17-16(20)9-8-13-6-4-5-7-13/h13-15H,4-12H2,1-3H3,(H,17,20)/t14-,15-/m1/s1
InChIKeyTUIXQVBHBZTNKZ-HUUCEWRRSA-N
MW345.51 g/mol
LogP0.89
Rot. Bonds7

About 3-cyclopentyl-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]propanamide

3-cyclopentyl-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]propanamide (PubChem CID 91911002) has the molecular formula C16H31N3O3S and a molecular weight of 345.51 g/mol. Its IUPAC name is 3-cyclopentyl-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]propanamide.

Molecular Properties

Compound Name3-cyclopentyl-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]propanamide
PubChem CID91911002
Molecular FormulaC16H31N3O3S
Molecular Weight345.51 g/mol
Exact Mass345.21
IUPAC Name3-cyclopentyl-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]propanamide
SMILESCN(C)C[C@@H]1CN(S(C)(=O)=O)C[C@H]1NC(=O)CCC1CCCC1
InChIInChI=1S/C16H31N3O3S/c1-18(2)10-14-11-19(23(3,21)22)12-15(14)17-16(20)9-8-13-6-4-5-7-13/h13-15H,4-12H2,1-3H3,(H,17,20)/t14-,15-/m1/s1
InChIKeyTUIXQVBHBZTNKZ-HUUCEWRRSA-N
XLogP0.89
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]propanamide?
The IUPAC name of 3-cyclopentyl-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]propanamide (CID 91911002) is 3-cyclopentyl-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]propanamide.
What is the SMILES notation for 3-cyclopentyl-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]propanamide?
The canonical SMILES for 3-cyclopentyl-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]propanamide is CN(C)C[C@@H]1CN(S(C)(=O)=O)C[C@H]1NC(=O)CCC1CCCC1.
What is the InChIKey of 3-cyclopentyl-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]propanamide?
The InChIKey is TUIXQVBHBZTNKZ-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H31N3O3S/c1-18(2)10-14-11-19(23(3,21)22)12-15(14)17-16(20)9-8-13-6-4-5-7-13/h13-15H,4-12H2,1-3H3,(H,17,20)/t14-,15-/m1/s1.
What are the key properties of 3-cyclopentyl-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]propanamide?
3-cyclopentyl-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]propanamide has a molecular weight of 345.51 g/mol, XLogP of 0.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]propanamide is sourced from PubChem (CID 91911002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).