1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one

C17H20N2OS — CID 120748668

IUPAC1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one
SMILESN[C@@H]1CN(C(=O)CCc2cccs2)C[C@H]1c1ccccc1
InChIInChI=1S/C17H20N2OS/c18-16-12-19(11-15(16)13-5-2-1-3-6-13)17(20)9-8-14-7-4-10-21-14/h1-7,10,15-16H,8-9,11-12,18H2/t15-,16+/m0/s1
InChIKeyDCDLGOOBYCVHGL-JKSUJKDBSA-N
MW300.43 g/mol
LogP2.63
Rot. Bonds4

About 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one (PubChem CID 120748668) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one
PubChem CID120748668
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one
SMILESN[C@@H]1CN(C(=O)CCc2cccs2)C[C@H]1c1ccccc1
InChIInChI=1S/C17H20N2OS/c18-16-12-19(11-15(16)13-5-2-1-3-6-13)17(20)9-8-14-7-4-10-21-14/h1-7,10,15-16H,8-9,11-12,18H2/t15-,16+/m0/s1
InChIKeyDCDLGOOBYCVHGL-JKSUJKDBSA-N
XLogP2.63
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-methyl-4-phenylpyrrolidin-1-yl)-3-thiophen-2-ylpropan-1-one
CID 110868759
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 120749289
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 120745997
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(2-bromophenyl)propan-1-one
CID 120746341
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 120749036
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(4-chlorophenyl)propan-1-one;hydrochloride
CID 120749657
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methoxypropan-1-one
CID 120749124
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one;dihydrochloride
CID 120746608
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-naphthalen-2-ylpropan-1-one;hydrochloride
CID 120749607
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(1,3-benzothiazol-2-yl)propan-1-one
CID 120749274
1-[(3R)-3-aminopyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one;hydrochloride
CID 119410848
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methoxypropan-1-one;hydrochloride
CID 120749123

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one?
The IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one (CID 120748668) is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one?
The canonical SMILES for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one is N[C@@H]1CN(C(=O)CCc2cccs2)C[C@H]1c1ccccc1.
What is the InChIKey of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one?
The InChIKey is DCDLGOOBYCVHGL-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H20N2OS/c18-16-12-19(11-15(16)13-5-2-1-3-6-13)17(20)9-8-14-7-4-10-21-14/h1-7,10,15-16H,8-9,11-12,18H2/t15-,16+/m0/s1.
What are the key properties of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one?
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one has a molecular weight of 300.43 g/mol, XLogP of 2.63, 4 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]-3-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 120748668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).