N-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methyl]prop-2-enamide

C9H16N2O3S — CID 167842346

IUPACN-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NC[C@H]1CCN(S(C)(=O)=O)C1
InChIInChI=1S/C9H16N2O3S/c1-3-9(12)10-6-8-4-5-11(7-8)15(2,13)14/h3,8H,1,4-7H2,2H3,(H,10,12)/t8-/m1/s1
InChIKeyNNVHRYCRYZJCOL-MRVPVSSYSA-N
MW232.30 g/mol
LogP-0.43
Rot. Bonds4

About N-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methyl]prop-2-enamide

N-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methyl]prop-2-enamide (PubChem CID 167842346) has the molecular formula C9H16N2O3S and a molecular weight of 232.30 g/mol. Its IUPAC name is N-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methyl]prop-2-enamide
PubChem CID167842346
Molecular FormulaC9H16N2O3S
Molecular Weight232.30 g/mol
Exact Mass232.09
IUPAC NameN-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NC[C@H]1CCN(S(C)(=O)=O)C1
InChIInChI=1S/C9H16N2O3S/c1-3-9(12)10-6-8-4-5-11(7-8)15(2,13)14/h3,8H,1,4-7H2,2H3,(H,10,12)/t8-/m1/s1
InChIKeyNNVHRYCRYZJCOL-MRVPVSSYSA-N
XLogP-0.43
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

cis-(1R,3S)-2,2-dimethyl-3-[(1-methylsulfonylpyrrolidin-3-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 122066651
N-[(1-butan-2-ylpyrrolidin-3-yl)methyl]prop-2-enamide
CID 139017826
1-(2,2-dimethylbutyl)-3-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]urea
CID 124622355
2-(1-methylsulfonylpyrrolidin-3-yl)acetohydrazide
CID 84686765
N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]prop-2-enamide
CID 146127051
N-[2-(1-methylsulfonylpyrrolidin-3-yl)ethyl]acetamide
CID 155154969
5-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methylcarbamoyl]thiophene-2-carboxylic acid
CID 129468254
2-methyl-N-[2-(1-methylsulfonylpyrrolidin-3-yl)ethyl]propanamide
CID 164739907
3-(2,4-dichlorophenyl)-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]propanamide
CID 71910674
N-[4-[4-[(prop-2-enoylamino)methyl]piperidin-1-yl]sulfonylphenyl]cyclopropanecarboxamide
CID 89236264
(3R)-1-methylsulfonyl-N-prop-2-enylpiperidine-3-carboxamide
CID 7030681
3-(2,2-dimethylpropyl)-1-methylsulfonylpyrrolidine
CID 59148137

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methyl]prop-2-enamide?
The IUPAC name of N-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methyl]prop-2-enamide (CID 167842346) is N-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methyl]prop-2-enamide?
The canonical SMILES for N-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methyl]prop-2-enamide is C=CC(=O)NC[C@H]1CCN(S(C)(=O)=O)C1.
What is the InChIKey of N-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methyl]prop-2-enamide?
The InChIKey is NNVHRYCRYZJCOL-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H16N2O3S/c1-3-9(12)10-6-8-4-5-11(7-8)15(2,13)14/h3,8H,1,4-7H2,2H3,(H,10,12)/t8-/m1/s1.
What are the key properties of N-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methyl]prop-2-enamide?
N-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methyl]prop-2-enamide has a molecular weight of 232.30 g/mol, XLogP of -0.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methyl]prop-2-enamide is sourced from PubChem (CID 167842346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).