1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one;hydrochloride

C17H27ClN2O2 — CID 119412814

IUPAC1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one;hydrochloride
SMILESCc1ccc(C(C)C)cc1OC(C)C(=O)N1CC[C@@H](N)C1.Cl
InChIInChI=1S/C17H26N2O2.ClH/c1-11(2)14-6-5-12(3)16(9-14)21-13(4)17(20)19-8-7-15(18)10-19;/h5-6,9,11,13,15H,7-8,10,18H2,1-4H3;1H/t13?,15-;/m1./s1
InChIKeyWYWIFNOOCPOYFU-UQKHFXBCSA-N
MW326.87 g/mol
LogP2.87
Rot. Bonds4

About 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one;hydrochloride

1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one;hydrochloride (PubChem CID 119412814) has the molecular formula C17H27ClN2O2 and a molecular weight of 326.87 g/mol. Its IUPAC name is 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one;hydrochloride
PubChem CID119412814
Molecular FormulaC17H27ClN2O2
Molecular Weight326.87 g/mol
Exact Mass326.18
IUPAC Name1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one;hydrochloride
SMILESCc1ccc(C(C)C)cc1OC(C)C(=O)N1CC[C@@H](N)C1.Cl
InChIInChI=1S/C17H26N2O2.ClH/c1-11(2)14-6-5-12(3)16(9-14)21-13(4)17(20)19-8-7-15(18)10-19;/h5-6,9,11,13,15H,7-8,10,18H2,1-4H3;1H/t13?,15-;/m1./s1
InChIKeyWYWIFNOOCPOYFU-UQKHFXBCSA-N
XLogP2.87
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.87
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one;hydrochloride with MolForge

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Related Compounds

1-[4-(dimethylamino)piperidin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one
CID 60559753
2-[1-[2-(2-methyl-5-propan-2-ylphenoxy)propanoyl]piperidin-4-yl]acetic acid
CID 119178706
(2R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one
CID 124588788
(2R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-(3-methyl-4-propan-2-ylphenoxy)propan-1-one
CID 124588806
1-(2,6-dimethylmorpholin-4-yl)-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one
CID 112787778
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2-bromo-4-methylphenoxy)propan-1-one;hydrochloride
CID 122148474
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one
CID 119634031
(2R)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one
CID 95301470
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(3-chlorophenoxy)propan-1-one;hydrochloride
CID 119934342
4-fluoro-N-[1-[2-(2-methyl-5-propan-2-ylphenoxy)propanoyl]piperidin-4-yl]benzenesulfonamide
CID 60511292
1-(3-aminopyrrolidin-1-yl)-2-[2-(trifluoromethyl)phenoxy]propan-1-one
CID 119482866
[(3R)-3-aminopyrrolidin-1-yl]-(4-propan-2-ylphenyl)methanone;hydrochloride
CID 119413093

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one;hydrochloride?
The IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one;hydrochloride (CID 119412814) is 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one;hydrochloride?
The canonical SMILES for 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one;hydrochloride is Cc1ccc(C(C)C)cc1OC(C)C(=O)N1CC[C@@H](N)C1.Cl.
What is the InChIKey of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one;hydrochloride?
The InChIKey is WYWIFNOOCPOYFU-UQKHFXBCSA-N. The full InChI is InChI=1S/C17H26N2O2.ClH/c1-11(2)14-6-5-12(3)16(9-14)21-13(4)17(20)19-8-7-15(18)10-19;/h5-6,9,11,13,15H,7-8,10,18H2,1-4H3;1H/t13?,15-;/m1./s1.
What are the key properties of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one;hydrochloride?
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one;hydrochloride has a molecular weight of 326.87 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one;hydrochloride is sourced from PubChem (CID 119412814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).