N-[(3R,4S)-1-(2-methyl-4-pyridinyl)-4-propan-2-ylpyrrolidin-3-yl]-3-methylsulfonylpropanamide

C17H27N3O3S — CID 86283353

IUPACN-[(3R,4S)-1-(2-methyl-4-pyridinyl)-4-propan-2-ylpyrrolidin-3-yl]-3-methylsulfonylpropanamide
SMILESCc1cc(N2C[C@H](NC(=O)CCS(C)(=O)=O)[C@@H](C(C)C)C2)ccn1
InChIInChI=1S/C17H27N3O3S/c1-12(2)15-10-20(14-5-7-18-13(3)9-14)11-16(15)19-17(21)6-8-24(4,22)23/h5,7,9,12,15-16H,6,8,10-11H2,1-4H3,(H,19,21)/t15-,16+/m1/s1
InChIKeySVVWSPQJQLNUDY-CVEARBPZSA-N
MW353.49 g/mol
LogP1.40
Rot. Bonds6

About N-[(3R,4S)-1-(2-methyl-4-pyridinyl)-4-propan-2-ylpyrrolidin-3-yl]-3-methylsulfonylpropanamide

N-[(3R,4S)-1-(2-methyl-4-pyridinyl)-4-propan-2-ylpyrrolidin-3-yl]-3-methylsulfonylpropanamide (PubChem CID 86283353) has the molecular formula C17H27N3O3S and a molecular weight of 353.49 g/mol. Its IUPAC name is N-[(3R,4S)-1-(2-methyl-4-pyridinyl)-4-propan-2-ylpyrrolidin-3-yl]-3-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-(2-methyl-4-pyridinyl)-4-propan-2-ylpyrrolidin-3-yl]-3-methylsulfonylpropanamide
PubChem CID86283353
Molecular FormulaC17H27N3O3S
Molecular Weight353.49 g/mol
Exact Mass353.18
IUPAC NameN-[(3R,4S)-1-(2-methyl-4-pyridinyl)-4-propan-2-ylpyrrolidin-3-yl]-3-methylsulfonylpropanamide
SMILESCc1cc(N2C[C@H](NC(=O)CCS(C)(=O)=O)[C@@H](C(C)C)C2)ccn1
InChIInChI=1S/C17H27N3O3S/c1-12(2)15-10-20(14-5-7-18-13(3)9-14)11-16(15)19-17(21)6-8-24(4,22)23/h5,7,9,12,15-16H,6,8,10-11H2,1-4H3,(H,19,21)/t15-,16+/m1/s1
InChIKeySVVWSPQJQLNUDY-CVEARBPZSA-N
XLogP1.40
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-(2-methyl-4-pyridinyl)-4-propan-2-ylpyrrolidin-3-yl]-3-methylsulfonylpropanamide?
The IUPAC name of N-[(3R,4S)-1-(2-methyl-4-pyridinyl)-4-propan-2-ylpyrrolidin-3-yl]-3-methylsulfonylpropanamide (CID 86283353) is N-[(3R,4S)-1-(2-methyl-4-pyridinyl)-4-propan-2-ylpyrrolidin-3-yl]-3-methylsulfonylpropanamide.
What is the SMILES notation for N-[(3R,4S)-1-(2-methyl-4-pyridinyl)-4-propan-2-ylpyrrolidin-3-yl]-3-methylsulfonylpropanamide?
The canonical SMILES for N-[(3R,4S)-1-(2-methyl-4-pyridinyl)-4-propan-2-ylpyrrolidin-3-yl]-3-methylsulfonylpropanamide is Cc1cc(N2C[C@H](NC(=O)CCS(C)(=O)=O)[C@@H](C(C)C)C2)ccn1.
What is the InChIKey of N-[(3R,4S)-1-(2-methyl-4-pyridinyl)-4-propan-2-ylpyrrolidin-3-yl]-3-methylsulfonylpropanamide?
The InChIKey is SVVWSPQJQLNUDY-CVEARBPZSA-N. The full InChI is InChI=1S/C17H27N3O3S/c1-12(2)15-10-20(14-5-7-18-13(3)9-14)11-16(15)19-17(21)6-8-24(4,22)23/h5,7,9,12,15-16H,6,8,10-11H2,1-4H3,(H,19,21)/t15-,16+/m1/s1.
What are the key properties of N-[(3R,4S)-1-(2-methyl-4-pyridinyl)-4-propan-2-ylpyrrolidin-3-yl]-3-methylsulfonylpropanamide?
N-[(3R,4S)-1-(2-methyl-4-pyridinyl)-4-propan-2-ylpyrrolidin-3-yl]-3-methylsulfonylpropanamide has a molecular weight of 353.49 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-(2-methyl-4-pyridinyl)-4-propan-2-ylpyrrolidin-3-yl]-3-methylsulfonylpropanamide is sourced from PubChem (CID 86283353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).