1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butan-1-one;hydrochloride

C20H27ClN2OS — CID 120746096

IUPAC1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butan-1-one;hydrochloride
SMILESCc1cc(CCCC(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)c(C)s1.Cl
InChIInChI=1S/C20H26N2OS.ClH/c1-14-11-17(15(2)24-14)9-6-10-20(23)22-12-18(19(21)13-22)16-7-4-3-5-8-16;/h3-5,7-8,11,18-19H,6,9-10,12-13,21H2,1-2H3;1H/t18-,19+;/m0./s1
InChIKeyFTXCTRUCAOTTFJ-GRTNUQQKSA-N
MW378.97 g/mol
LogP4.06
Rot. Bonds5

About 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butan-1-one;hydrochloride

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butan-1-one;hydrochloride (PubChem CID 120746096) has the molecular formula C20H27ClN2OS and a molecular weight of 378.97 g/mol. Its IUPAC name is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butan-1-one;hydrochloride
PubChem CID120746096
Molecular FormulaC20H27ClN2OS
Molecular Weight378.97 g/mol
Exact Mass378.15
IUPAC Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butan-1-one;hydrochloride
SMILESCc1cc(CCCC(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)c(C)s1.Cl
InChIInChI=1S/C20H26N2OS.ClH/c1-14-11-17(15(2)24-14)9-6-10-20(23)22-12-18(19(21)13-22)16-7-4-3-5-8-16;/h3-5,7-8,11,18-19H,6,9-10,12-13,21H2,1-2H3;1H/t18-,19+;/m0./s1
InChIKeyFTXCTRUCAOTTFJ-GRTNUQQKSA-N
XLogP4.06
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.97
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butan-1-one
CID 120746097
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 120749289
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one;hydrochloride
CID 120747963
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methoxypropan-1-one;hydrochloride
CID 120749123
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(2-phenylethoxy)butan-1-one;hydrochloride
CID 120748525
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methoxypropan-1-one
CID 120749124
3-[4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-oxobutyl]-5,5-dimethylimidazolidine-2,4-dione;hydrochloride
CID 120746436
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(2-bromophenyl)propan-1-one
CID 120746341
N-[6-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-6-oxohexyl]acetamide
CID 120750320
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-naphthalen-2-ylpropan-1-one;hydrochloride
CID 120749607
1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone
CID 72889611
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(2,5-dimethylphenyl)butane-1,4-dione;hydrochloride
CID 120748137

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butan-1-one;hydrochloride?
The IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butan-1-one;hydrochloride (CID 120746096) is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butan-1-one;hydrochloride.
What is the SMILES notation for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butan-1-one;hydrochloride?
The canonical SMILES for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butan-1-one;hydrochloride is Cc1cc(CCCC(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)c(C)s1.Cl.
What is the InChIKey of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butan-1-one;hydrochloride?
The InChIKey is FTXCTRUCAOTTFJ-GRTNUQQKSA-N. The full InChI is InChI=1S/C20H26N2OS.ClH/c1-14-11-17(15(2)24-14)9-6-10-20(23)22-12-18(19(21)13-22)16-7-4-3-5-8-16;/h3-5,7-8,11,18-19H,6,9-10,12-13,21H2,1-2H3;1H/t18-,19+;/m0./s1.
What are the key properties of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butan-1-one;hydrochloride?
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butan-1-one;hydrochloride has a molecular weight of 378.97 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butan-1-one;hydrochloride is sourced from PubChem (CID 120746096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).