N-[(3R,4S)-1-(3-hydroxypropyl)-4-phenylpyrrolidin-3-yl]-3-methylsulfonylpropanamide

C17H26N2O4S — CID 72839648

IUPACN-[(3R,4S)-1-(3-hydroxypropyl)-4-phenylpyrrolidin-3-yl]-3-methylsulfonylpropanamide
SMILESCS(=O)(=O)CCC(=O)N[C@H]1CN(CCCO)C[C@@H]1c1ccccc1
InChIInChI=1S/C17H26N2O4S/c1-24(22,23)11-8-17(21)18-16-13-19(9-5-10-20)12-15(16)14-6-3-2-4-7-14/h2-4,6-7,15-16,20H,5,8-13H2,1H3,(H,18,21)/t15-,16+/m1/s1
InChIKeyFTKGHJPGZDAURS-CVEARBPZSA-N
MW354.47 g/mol
LogP0.39
Rot. Bonds8

About N-[(3R,4S)-1-(3-hydroxypropyl)-4-phenylpyrrolidin-3-yl]-3-methylsulfonylpropanamide

N-[(3R,4S)-1-(3-hydroxypropyl)-4-phenylpyrrolidin-3-yl]-3-methylsulfonylpropanamide (PubChem CID 72839648) has the molecular formula C17H26N2O4S and a molecular weight of 354.47 g/mol. Its IUPAC name is N-[(3R,4S)-1-(3-hydroxypropyl)-4-phenylpyrrolidin-3-yl]-3-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-(3-hydroxypropyl)-4-phenylpyrrolidin-3-yl]-3-methylsulfonylpropanamide
PubChem CID72839648
Molecular FormulaC17H26N2O4S
Molecular Weight354.47 g/mol
Exact Mass354.16
IUPAC NameN-[(3R,4S)-1-(3-hydroxypropyl)-4-phenylpyrrolidin-3-yl]-3-methylsulfonylpropanamide
SMILESCS(=O)(=O)CCC(=O)N[C@H]1CN(CCCO)C[C@@H]1c1ccccc1
InChIInChI=1S/C17H26N2O4S/c1-24(22,23)11-8-17(21)18-16-13-19(9-5-10-20)12-15(16)14-6-3-2-4-7-14/h2-4,6-7,15-16,20H,5,8-13H2,1H3,(H,18,21)/t15-,16+/m1/s1
InChIKeyFTKGHJPGZDAURS-CVEARBPZSA-N
XLogP0.39
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-(3-hydroxypropyl)-4-phenylpyrrolidin-3-yl]-3-methylsulfonylpropanamide?
The IUPAC name of N-[(3R,4S)-1-(3-hydroxypropyl)-4-phenylpyrrolidin-3-yl]-3-methylsulfonylpropanamide (CID 72839648) is N-[(3R,4S)-1-(3-hydroxypropyl)-4-phenylpyrrolidin-3-yl]-3-methylsulfonylpropanamide.
What is the SMILES notation for N-[(3R,4S)-1-(3-hydroxypropyl)-4-phenylpyrrolidin-3-yl]-3-methylsulfonylpropanamide?
The canonical SMILES for N-[(3R,4S)-1-(3-hydroxypropyl)-4-phenylpyrrolidin-3-yl]-3-methylsulfonylpropanamide is CS(=O)(=O)CCC(=O)N[C@H]1CN(CCCO)C[C@@H]1c1ccccc1.
What is the InChIKey of N-[(3R,4S)-1-(3-hydroxypropyl)-4-phenylpyrrolidin-3-yl]-3-methylsulfonylpropanamide?
The InChIKey is FTKGHJPGZDAURS-CVEARBPZSA-N. The full InChI is InChI=1S/C17H26N2O4S/c1-24(22,23)11-8-17(21)18-16-13-19(9-5-10-20)12-15(16)14-6-3-2-4-7-14/h2-4,6-7,15-16,20H,5,8-13H2,1H3,(H,18,21)/t15-,16+/m1/s1.
What are the key properties of N-[(3R,4S)-1-(3-hydroxypropyl)-4-phenylpyrrolidin-3-yl]-3-methylsulfonylpropanamide?
N-[(3R,4S)-1-(3-hydroxypropyl)-4-phenylpyrrolidin-3-yl]-3-methylsulfonylpropanamide has a molecular weight of 354.47 g/mol, XLogP of 0.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-(3-hydroxypropyl)-4-phenylpyrrolidin-3-yl]-3-methylsulfonylpropanamide is sourced from PubChem (CID 72839648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).