[(3R)-3-aminopyrrolidin-1-yl]-[4-(1,3-dithian-2-yl)phenyl]methanone;hydrochloride

C15H21ClN2OS2 — CID 119410263

IUPAC[(3R)-3-aminopyrrolidin-1-yl]-[4-(1,3-dithian-2-yl)phenyl]methanone;hydrochloride
SMILESCl.N[C@@H]1CCN(C(=O)c2ccc(C3SCCCS3)cc2)C1
InChIInChI=1S/C15H20N2OS2.ClH/c16-13-6-7-17(10-13)14(18)11-2-4-12(5-3-11)15-19-8-1-9-20-15;/h2-5,13,15H,1,6-10,16H2;1H/t13-;/m1./s1
InChIKeyRGAMYXWIWXXINX-BTQNPOSSSA-N
MW344.93 g/mol
LogP3.15
Rot. Bonds2

About [(3R)-3-aminopyrrolidin-1-yl]-[4-(1,3-dithian-2-yl)phenyl]methanone;hydrochloride

[(3R)-3-aminopyrrolidin-1-yl]-[4-(1,3-dithian-2-yl)phenyl]methanone;hydrochloride (PubChem CID 119410263) has the molecular formula C15H21ClN2OS2 and a molecular weight of 344.93 g/mol. Its IUPAC name is [(3R)-3-aminopyrrolidin-1-yl]-[4-(1,3-dithian-2-yl)phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name[(3R)-3-aminopyrrolidin-1-yl]-[4-(1,3-dithian-2-yl)phenyl]methanone;hydrochloride
PubChem CID119410263
Molecular FormulaC15H21ClN2OS2
Molecular Weight344.93 g/mol
Exact Mass344.08
IUPAC Name[(3R)-3-aminopyrrolidin-1-yl]-[4-(1,3-dithian-2-yl)phenyl]methanone;hydrochloride
SMILESCl.N[C@@H]1CCN(C(=O)c2ccc(C3SCCCS3)cc2)C1
InChIInChI=1S/C15H20N2OS2.ClH/c16-13-6-7-17(10-13)14(18)11-2-4-12(5-3-11)15-19-8-1-9-20-15;/h2-5,13,15H,1,6-10,16H2;1H/t13-;/m1./s1
InChIKeyRGAMYXWIWXXINX-BTQNPOSSSA-N
XLogP3.15
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.93
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(1,3-dithian-2-yl)phenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119539388
[4-(1,3-dithian-2-yl)phenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119645227
[4-[4-(1,3-dithian-2-yl)benzoyl]piperazin-1-yl]-phenylmethanone
CID 32758997
(3-aminopyrrolidin-1-yl)-(4-hydroxyphenyl)methanone
CID 62067516
(3-aminopyrrolidin-1-yl)-(4-chlorophenyl)methanone
CID 59657899
[(3R)-3-aminopyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119409702
[(3R)-3-aminopyrrolidin-1-yl]-(4-propan-2-ylphenyl)methanone;hydrochloride
CID 119413093
(4-aminopiperidin-1-yl)-(4-cyclohexylphenyl)methanone;hydrochloride
CID 119372876
[(3S)-3-aminopyrrolidin-1-yl]-[4-(4-chlorophenyl)phenyl]methanone
CID 175436371
[(3R)-3-aminopyrrolidin-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone
CID 119413263
N-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]phenyl]-2-methylpropanamide;hydrochloride
CID 119412143
(3-aminopyrrolidin-1-yl)-(3,4-dihydroxyphenyl)methanone
CID 107727512

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-[4-(1,3-dithian-2-yl)phenyl]methanone;hydrochloride?
The IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-[4-(1,3-dithian-2-yl)phenyl]methanone;hydrochloride (CID 119410263) is [(3R)-3-aminopyrrolidin-1-yl]-[4-(1,3-dithian-2-yl)phenyl]methanone;hydrochloride.
What is the SMILES notation for [(3R)-3-aminopyrrolidin-1-yl]-[4-(1,3-dithian-2-yl)phenyl]methanone;hydrochloride?
The canonical SMILES for [(3R)-3-aminopyrrolidin-1-yl]-[4-(1,3-dithian-2-yl)phenyl]methanone;hydrochloride is Cl.N[C@@H]1CCN(C(=O)c2ccc(C3SCCCS3)cc2)C1.
What is the InChIKey of [(3R)-3-aminopyrrolidin-1-yl]-[4-(1,3-dithian-2-yl)phenyl]methanone;hydrochloride?
The InChIKey is RGAMYXWIWXXINX-BTQNPOSSSA-N. The full InChI is InChI=1S/C15H20N2OS2.ClH/c16-13-6-7-17(10-13)14(18)11-2-4-12(5-3-11)15-19-8-1-9-20-15;/h2-5,13,15H,1,6-10,16H2;1H/t13-;/m1./s1.
What are the key properties of [(3R)-3-aminopyrrolidin-1-yl]-[4-(1,3-dithian-2-yl)phenyl]methanone;hydrochloride?
[(3R)-3-aminopyrrolidin-1-yl]-[4-(1,3-dithian-2-yl)phenyl]methanone;hydrochloride has a molecular weight of 344.93 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-aminopyrrolidin-1-yl]-[4-(1,3-dithian-2-yl)phenyl]methanone;hydrochloride is sourced from PubChem (CID 119410263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).