1-[(3R)-3-aminopyrrolidin-1-yl]-2-phenyl-2-phenylsulfanylethanone

C18H20N2OS — CID 119409196

IUPAC1-[(3R)-3-aminopyrrolidin-1-yl]-2-phenyl-2-phenylsulfanylethanone
SMILESN[C@@H]1CCN(C(=O)C(Sc2ccccc2)c2ccccc2)C1
InChIInChI=1S/C18H20N2OS/c19-15-11-12-20(13-15)18(21)17(14-7-3-1-4-8-14)22-16-9-5-2-6-10-16/h1-10,15,17H,11-13,19H2/t15-,17?/m1/s1
InChIKeyNVYPLQBDLSOOFW-LDCVWXEPSA-N
MW312.44 g/mol
LogP3.08
Rot. Bonds4

About 1-[(3R)-3-aminopyrrolidin-1-yl]-2-phenyl-2-phenylsulfanylethanone

1-[(3R)-3-aminopyrrolidin-1-yl]-2-phenyl-2-phenylsulfanylethanone (PubChem CID 119409196) has the molecular formula C18H20N2OS and a molecular weight of 312.44 g/mol. Its IUPAC name is 1-[(3R)-3-aminopyrrolidin-1-yl]-2-phenyl-2-phenylsulfanylethanone.

Molecular Properties

Compound Name1-[(3R)-3-aminopyrrolidin-1-yl]-2-phenyl-2-phenylsulfanylethanone
PubChem CID119409196
Molecular FormulaC18H20N2OS
Molecular Weight312.44 g/mol
Exact Mass312.13
IUPAC Name1-[(3R)-3-aminopyrrolidin-1-yl]-2-phenyl-2-phenylsulfanylethanone
SMILESN[C@@H]1CCN(C(=O)C(Sc2ccccc2)c2ccccc2)C1
InChIInChI=1S/C18H20N2OS/c19-15-11-12-20(13-15)18(21)17(14-7-3-1-4-8-14)22-16-9-5-2-6-10-16/h1-10,15,17H,11-13,19H2/t15-,17?/m1/s1
InChIKeyNVYPLQBDLSOOFW-LDCVWXEPSA-N
XLogP3.08
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-aminopiperidin-1-yl)-2-phenyl-2-phenylsulfanylethanone
CID 119372814
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenyl-2-phenylsulfanylethanone;hydrochloride
CID 119483222
1-[(3R)-3-aminopyrrolidin-1-yl]-2-phenylsulfanylbutan-1-one;hydrochloride
CID 119411280
1-(3-aminopyrrolidin-1-yl)-2-hydroxy-2-phenylethanone
CID 62068275
1-[(3S)-3-aminopyrrolidin-1-yl]-2-hydroxy-2-phenylethanone
CID 115302102
1-[3-(methylamino)piperidin-1-yl]-2-phenyl-2-phenylsulfanylethanone
CID 119487480
1-[4-(aminomethyl)piperidin-1-yl]-2-(4-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride
CID 119423291
1-(4-aminopiperidin-1-yl)-2-(2,4-dimethylphenyl)sulfanyl-2-phenylethanone
CID 119374247
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride
CID 119485700
1-[(3S)-3-aminopyrrolidin-1-yl]-2-phenylsulfanylethanone;hydrochloride
CID 119934344
1-[(3R)-3-aminopyrrolidin-1-yl]-2-methoxy-2-phenylethanone;hydrochloride
CID 119413072
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride
CID 119484677

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-phenyl-2-phenylsulfanylethanone?
The IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-phenyl-2-phenylsulfanylethanone (CID 119409196) is 1-[(3R)-3-aminopyrrolidin-1-yl]-2-phenyl-2-phenylsulfanylethanone.
What is the SMILES notation for 1-[(3R)-3-aminopyrrolidin-1-yl]-2-phenyl-2-phenylsulfanylethanone?
The canonical SMILES for 1-[(3R)-3-aminopyrrolidin-1-yl]-2-phenyl-2-phenylsulfanylethanone is N[C@@H]1CCN(C(=O)C(Sc2ccccc2)c2ccccc2)C1.
What is the InChIKey of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-phenyl-2-phenylsulfanylethanone?
The InChIKey is NVYPLQBDLSOOFW-LDCVWXEPSA-N. The full InChI is InChI=1S/C18H20N2OS/c19-15-11-12-20(13-15)18(21)17(14-7-3-1-4-8-14)22-16-9-5-2-6-10-16/h1-10,15,17H,11-13,19H2/t15-,17?/m1/s1.
What are the key properties of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-phenyl-2-phenylsulfanylethanone?
1-[(3R)-3-aminopyrrolidin-1-yl]-2-phenyl-2-phenylsulfanylethanone has a molecular weight of 312.44 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-aminopyrrolidin-1-yl]-2-phenyl-2-phenylsulfanylethanone is sourced from PubChem (CID 119409196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).