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

C17H21N3O2S — CID 120745179

IUPAC[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone
SMILESCOCc1nc(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cs1
InChIInChI=1S/C17H21N3O2S/c1-22-10-16-19-15(11-23-16)17(21)20-8-13(7-18)14(9-20)12-5-3-2-4-6-12/h2-6,11,13-14H,7-10,18H2,1H3/t13-,14+/m1/s1
InChIKeyRIZVRVQOCRDWRF-KGLIPLIRSA-N
MW331.44 g/mol
LogP2.10
Rot. Bonds5

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

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone (PubChem CID 120745179) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone
PubChem CID120745179
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone
SMILESCOCc1nc(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cs1
InChIInChI=1S/C17H21N3O2S/c1-22-10-16-19-15(11-23-16)17(21)20-8-13(7-18)14(9-20)12-5-3-2-4-6-12/h2-6,11,13-14H,7-10,18H2,1H3/t13-,14+/m1/s1
InChIKeyRIZVRVQOCRDWRF-KGLIPLIRSA-N
XLogP2.10
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 120749551
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone;dihydrochloride
CID 120745042
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methanone
CID 120743040
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone;hydrochloride
CID 120744939
[6-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 120743988
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methylthiophen-3-yl)methanone;hydrochloride
CID 120742923
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone;dihydrochloride
CID 120741824
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone
CID 120744860
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-phenyltriazol-4-yl)methanone
CID 120745397
[(3R,4S)-3-ethyl-4-morpholin-4-ylpyrrolidin-1-yl]-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone
CID 97026755
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(1-methoxyethyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 120742243
[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone
CID 72920928

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone (CID 120745179) is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone is COCc1nc(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cs1.
What is the InChIKey of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone?
The InChIKey is RIZVRVQOCRDWRF-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-22-10-16-19-15(11-23-16)17(21)20-8-13(7-18)14(9-20)12-5-3-2-4-6-12/h2-6,11,13-14H,7-10,18H2,1H3/t13-,14+/m1/s1.
What are the key properties of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone?
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone has a molecular weight of 331.44 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 120745179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).