[(3R,4R)-1-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride

C19H28ClN3S — CID 120769803

IUPAC[(3R,4R)-1-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCC(C)(C)c1ncc(CN2C[C@@H](CN)[C@H](c3ccccc3)C2)s1.Cl
InChIInChI=1S/C19H27N3S.ClH/c1-19(2,3)18-21-10-16(23-18)12-22-11-15(9-20)17(13-22)14-7-5-4-6-8-14;/h4-8,10,15,17H,9,11-13,20H2,1-3H3;1H/t15-,17+;/m1./s1
InChIKeyUNONRKAQFBIDIY-KALLACGZSA-N
MW365.97 g/mol
LogP4.04
Rot. Bonds4

About [(3R,4R)-1-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride

[(3R,4R)-1-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride (PubChem CID 120769803) has the molecular formula C19H28ClN3S and a molecular weight of 365.97 g/mol. Its IUPAC name is [(3R,4R)-1-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[(3R,4R)-1-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
PubChem CID120769803
Molecular FormulaC19H28ClN3S
Molecular Weight365.97 g/mol
Exact Mass365.17
IUPAC Name[(3R,4R)-1-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCC(C)(C)c1ncc(CN2C[C@@H](CN)[C@H](c3ccccc3)C2)s1.Cl
InChIInChI=1S/C19H27N3S.ClH/c1-19(2,3)18-21-10-16(23-18)12-22-11-15(9-20)17(13-22)14-7-5-4-6-8-14;/h4-8,10,15,17H,9,11-13,20H2,1-3H3;1H/t15-,17+;/m1./s1
InChIKeyUNONRKAQFBIDIY-KALLACGZSA-N
XLogP4.04
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.97
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R,4R)-4-phenyl-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]methanamine
CID 120769288
[(3R,4R)-4-phenyl-1-[(2-thiophen-3-yl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]methanamine
CID 120769416
[(3R,4R)-1-[(5-chloro-1,3-thiazol-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120769339
[(3R,4R)-1-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride
CID 120758945
[(3R,4R)-4-phenyl-1-[(5-propan-2-yl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 120769343
[(3R,4R)-1-[(4-bromo-5-methoxythiophen-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120769765
[(3R,4R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride
CID 120759423
[(3R,4R)-1-[(3-methylimidazol-4-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120769175
(3S,4R)-1-[(2-cyclopentyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120769839
[(3R,4R)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride
CID 120758486
[(3R,4R)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120759213
(3S,4R)-4-phenyl-1-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-amine
CID 120770481

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
The IUPAC name of [(3R,4R)-1-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride (CID 120769803) is [(3R,4R)-1-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [(3R,4R)-1-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
The canonical SMILES for [(3R,4R)-1-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride is CC(C)(C)c1ncc(CN2C[C@@H](CN)[C@H](c3ccccc3)C2)s1.Cl.
What is the InChIKey of [(3R,4R)-1-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
The InChIKey is UNONRKAQFBIDIY-KALLACGZSA-N. The full InChI is InChI=1S/C19H27N3S.ClH/c1-19(2,3)18-21-10-16(23-18)12-22-11-15(9-20)17(13-22)14-7-5-4-6-8-14;/h4-8,10,15,17H,9,11-13,20H2,1-3H3;1H/t15-,17+;/m1./s1.
What are the key properties of [(3R,4R)-1-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
[(3R,4R)-1-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride has a molecular weight of 365.97 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 120769803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).