[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-propyl-1,3-thiazol-5-yl)methanone

C18H23N3OS — CID 120741707

IUPAC[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-propyl-1,3-thiazol-5-yl)methanone
SMILESCCCc1ncc(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)s1
InChIInChI=1S/C18H23N3OS/c1-2-6-17-20-10-16(23-17)18(22)21-11-14(9-19)15(12-21)13-7-4-3-5-8-13/h3-5,7-8,10,14-15H,2,6,9,11-12,19H2,1H3/t14-,15+/m1/s1
InChIKeyXXTCYJYCOMDCLQ-CABCVRRESA-N
MW329.47 g/mol
LogP2.91
Rot. Bonds5

About [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-propyl-1,3-thiazol-5-yl)methanone

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-propyl-1,3-thiazol-5-yl)methanone (PubChem CID 120741707) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-propyl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-propyl-1,3-thiazol-5-yl)methanone
PubChem CID120741707
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-propyl-1,3-thiazol-5-yl)methanone
SMILESCCCc1ncc(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)s1
InChIInChI=1S/C18H23N3OS/c1-2-6-17-20-10-16(23-17)18(22)21-11-14(9-19)15(12-21)13-7-4-3-5-8-13/h3-5,7-8,10,14-15H,2,6,9,11-12,19H2,1H3/t14-,15+/m1/s1
InChIKeyXXTCYJYCOMDCLQ-CABCVRRESA-N
XLogP2.91
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(1-ethoxyethyl)-1,3-thiazol-5-yl]methanone;dihydrochloride
CID 120741714
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-pyridin-4-yl-1,3-thiazol-5-yl)methanone;dihydrochloride
CID 120741704
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(thiadiazol-5-yl)methanone;hydrochloride
CID 120743043
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-chlorothiophen-2-yl)methanone;hydrochloride
CID 120742712
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone;dihydrochloride
CID 120741824
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone;dihydrochloride
CID 120742851
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 120742703
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-propan-2-ylpyrimidin-5-yl)methanone
CID 120745231
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-propan-2-ylpyrimidin-5-yl)methanone;hydrochloride
CID 120745230
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]ethanone;ethane
CID 90748357
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[methyl(propyl)amino]ethanone
CID 120742297
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 120744952

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-propyl-1,3-thiazol-5-yl)methanone?
The IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-propyl-1,3-thiazol-5-yl)methanone (CID 120741707) is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-propyl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-propyl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-propyl-1,3-thiazol-5-yl)methanone is CCCc1ncc(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)s1.
What is the InChIKey of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-propyl-1,3-thiazol-5-yl)methanone?
The InChIKey is XXTCYJYCOMDCLQ-CABCVRRESA-N. The full InChI is InChI=1S/C18H23N3OS/c1-2-6-17-20-10-16(23-17)18(22)21-11-14(9-19)15(12-21)13-7-4-3-5-8-13/h3-5,7-8,10,14-15H,2,6,9,11-12,19H2,1H3/t14-,15+/m1/s1.
What are the key properties of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-propyl-1,3-thiazol-5-yl)methanone?
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-propyl-1,3-thiazol-5-yl)methanone has a molecular weight of 329.47 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-propyl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 120741707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).