N-[(3R,4S)-4-cyclopropyl-1-methylsulfonylpyrrolidin-3-yl]-4-phenylbutanamide

C18H26N2O3S — CID 72901003

IUPACN-[(3R,4S)-4-cyclopropyl-1-methylsulfonylpyrrolidin-3-yl]-4-phenylbutanamide
SMILESCS(=O)(=O)N1C[C@H](NC(=O)CCCc2ccccc2)[C@@H](C2CC2)C1
InChIInChI=1S/C18H26N2O3S/c1-24(22,23)20-12-16(15-10-11-15)17(13-20)19-18(21)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,15-17H,5,8-13H2,1H3,(H,19,21)/t16-,17+/m1/s1
InChIKeyJREMNDYTVZHDDY-SJORKVTESA-N
MW350.48 g/mol
LogP1.80
Rot. Bonds7

About N-[(3R,4S)-4-cyclopropyl-1-methylsulfonylpyrrolidin-3-yl]-4-phenylbutanamide

N-[(3R,4S)-4-cyclopropyl-1-methylsulfonylpyrrolidin-3-yl]-4-phenylbutanamide (PubChem CID 72901003) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is N-[(3R,4S)-4-cyclopropyl-1-methylsulfonylpyrrolidin-3-yl]-4-phenylbutanamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-cyclopropyl-1-methylsulfonylpyrrolidin-3-yl]-4-phenylbutanamide
PubChem CID72901003
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC NameN-[(3R,4S)-4-cyclopropyl-1-methylsulfonylpyrrolidin-3-yl]-4-phenylbutanamide
SMILESCS(=O)(=O)N1C[C@H](NC(=O)CCCc2ccccc2)[C@@H](C2CC2)C1
InChIInChI=1S/C18H26N2O3S/c1-24(22,23)20-12-16(15-10-11-15)17(13-20)19-18(21)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,15-17H,5,8-13H2,1H3,(H,19,21)/t16-,17+/m1/s1
InChIKeyJREMNDYTVZHDDY-SJORKVTESA-N
XLogP1.80
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3S,4R)-4-cyclopropyl-1-methylsulfonylpyrrolidin-3-yl]-3-(2-methylphenyl)propanamide
CID 133113007
N-[(3S,4R)-4-cyclopropyl-1-(2-phenylethyl)pyrrolidin-3-yl]-3-hydroxypropanamide
CID 133138745
N-(1-methylpiperidin-4-yl)-4-phenylbutanamide
CID 2971184
N-(2-bromocyclopentyl)-4-phenylbutanamide
CID 80663026
N-[(1S,2S)-2-methoxycyclopentyl]-4-phenylbutanamide
CID 96541296
N-[(3R)-1-benzylpyrrolidin-3-yl]-4-phenylbutanamide
CID 51947538
N-(1-ethylpiperidin-4-yl)-4-phenylbutanamide
CID 17250229
N-(1-ethylsulfonylpiperidin-4-yl)-3-phenylpropanamide
CID 33220250
N-(4-hydroxy-4-methylcyclohexyl)-4-phenylbutanamide
CID 75482244
N-[(1S,5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylpropanamide
CID 99987386
N-(5-methyl-2-oxo-1-propan-2-ylpiperidin-3-yl)-4-phenylbutanamide
CID 167272688
N-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-4-phenylbutanamide
CID 135113863

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-cyclopropyl-1-methylsulfonylpyrrolidin-3-yl]-4-phenylbutanamide?
The IUPAC name of N-[(3R,4S)-4-cyclopropyl-1-methylsulfonylpyrrolidin-3-yl]-4-phenylbutanamide (CID 72901003) is N-[(3R,4S)-4-cyclopropyl-1-methylsulfonylpyrrolidin-3-yl]-4-phenylbutanamide.
What is the SMILES notation for N-[(3R,4S)-4-cyclopropyl-1-methylsulfonylpyrrolidin-3-yl]-4-phenylbutanamide?
The canonical SMILES for N-[(3R,4S)-4-cyclopropyl-1-methylsulfonylpyrrolidin-3-yl]-4-phenylbutanamide is CS(=O)(=O)N1C[C@H](NC(=O)CCCc2ccccc2)[C@@H](C2CC2)C1.
What is the InChIKey of N-[(3R,4S)-4-cyclopropyl-1-methylsulfonylpyrrolidin-3-yl]-4-phenylbutanamide?
The InChIKey is JREMNDYTVZHDDY-SJORKVTESA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-24(22,23)20-12-16(15-10-11-15)17(13-20)19-18(21)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,15-17H,5,8-13H2,1H3,(H,19,21)/t16-,17+/m1/s1.
What are the key properties of N-[(3R,4S)-4-cyclopropyl-1-methylsulfonylpyrrolidin-3-yl]-4-phenylbutanamide?
N-[(3R,4S)-4-cyclopropyl-1-methylsulfonylpyrrolidin-3-yl]-4-phenylbutanamide has a molecular weight of 350.48 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-cyclopropyl-1-methylsulfonylpyrrolidin-3-yl]-4-phenylbutanamide is sourced from PubChem (CID 72901003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).