1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone

C17H21N3OS — CID 72889611

IUPAC1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone
SMILESCc1nc(C)c(CC(=O)N2C[C@H](c3ccccc3)[C@@H](N)C2)s1
InChIInChI=1S/C17H21N3OS/c1-11-16(22-12(2)19-11)8-17(21)20-9-14(15(18)10-20)13-6-4-3-5-7-13/h3-7,14-15H,8-10,18H2,1-2H3/t14-,15+/m1/s1
InChIKeyXRVBMQDHIZHVIL-CABCVRRESA-N
MW315.44 g/mol
LogP2.26
Rot. Bonds3

About 1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone

1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone (PubChem CID 72889611) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is 1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone.

Molecular Properties

Compound Name1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone
PubChem CID72889611
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone
SMILESCc1nc(C)c(CC(=O)N2C[C@H](c3ccccc3)[C@@H](N)C2)s1
InChIInChI=1S/C17H21N3OS/c1-11-16(22-12(2)19-11)8-17(21)20-9-14(15(18)10-20)13-6-4-3-5-7-13/h3-7,14-15H,8-10,18H2,1-2H3/t14-,15+/m1/s1
InChIKeyXRVBMQDHIZHVIL-CABCVRRESA-N
XLogP2.26
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 120747184
(3S,4R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70782204
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-benzyl-4-methyl-1,3-thiazol-5-yl)methanone
CID 120747160
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]-4-(2,5-dimethylthiophen-3-yl)butan-1-one;hydrochloride
CID 120746096
5-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-4-methyl-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 137079245
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2,6-dichlorophenyl)ethanone;hydrochloride
CID 120748173
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(4-nitrophenyl)ethanone
CID 120747117
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone
CID 120749062
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methoxypropan-1-one
CID 120749124
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-ethylsulfonylethanone;hydrochloride
CID 120747325
5-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one;hydrochloride
CID 120747319

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone?
The IUPAC name of 1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone (CID 72889611) is 1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone.
What is the SMILES notation for 1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone?
The canonical SMILES for 1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone is Cc1nc(C)c(CC(=O)N2C[C@H](c3ccccc3)[C@@H](N)C2)s1.
What is the InChIKey of 1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone?
The InChIKey is XRVBMQDHIZHVIL-CABCVRRESA-N. The full InChI is InChI=1S/C17H21N3OS/c1-11-16(22-12(2)19-11)8-17(21)20-9-14(15(18)10-20)13-6-4-3-5-7-13/h3-7,14-15H,8-10,18H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of 1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone?
1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone has a molecular weight of 315.44 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone is sourced from PubChem (CID 72889611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).