1-[(3S)-3-aminopyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride

C14H21ClN2O2 — CID 119934448

IUPAC1-[(3S)-3-aminopyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride
SMILESCOc1ccc(CCC(=O)N2CC[C@H](N)C2)cc1.Cl
InChIInChI=1S/C14H20N2O2.ClH/c1-18-13-5-2-11(3-6-13)4-7-14(17)16-9-8-12(15)10-16;/h2-3,5-6,12H,4,7-10,15H2,1H3;1H/t12-;/m0./s1
InChIKeyIPOJDWWBIAZOLZ-YDALLXLXSA-N
MW284.79 g/mol
LogP1.61
Rot. Bonds4

About 1-[(3S)-3-aminopyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride

1-[(3S)-3-aminopyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride (PubChem CID 119934448) has the molecular formula C14H21ClN2O2 and a molecular weight of 284.79 g/mol. Its IUPAC name is 1-[(3S)-3-aminopyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[(3S)-3-aminopyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride
PubChem CID119934448
Molecular FormulaC14H21ClN2O2
Molecular Weight284.79 g/mol
Exact Mass284.13
IUPAC Name1-[(3S)-3-aminopyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride
SMILESCOc1ccc(CCC(=O)N2CC[C@H](N)C2)cc1.Cl
InChIInChI=1S/C14H20N2O2.ClH/c1-18-13-5-2-11(3-6-13)4-7-14(17)16-9-8-12(15)10-16;/h2-3,5-6,12H,4,7-10,15H2,1H3;1H/t12-;/m0./s1
InChIKeyIPOJDWWBIAZOLZ-YDALLXLXSA-N
XLogP1.61
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-aminopyrrolidin-1-yl)-2-(4-methoxyphenyl)ethanone;hydrochloride
CID 119482626
1-(3-aminopyrrolidin-1-yl)-3-(4-methylphenyl)propan-1-one;hydrochloride
CID 119482522
1-(3-hydroxypyrrolidin-1-yl)-3-(4-methoxyphenyl)propan-1-one
CID 62917256
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 119412755
1-(3-ethyl-4-hydroxypiperidin-1-yl)-3-(4-methoxyphenyl)propan-1-one
CID 114510009
1-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one;dihydrochloride
CID 119934303
1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 115966191
1-(3-aminopiperidin-1-yl)-3-(3,5-dimethoxyphenyl)propan-1-one;hydrochloride
CID 119378404
3-(4-methoxyphenyl)-1-(3-methylsulfonylpyrrolidin-1-yl)propan-1-one
CID 71805517
1-(3-aminopiperidin-1-yl)-3-(4-methoxyphenoxy)propan-1-one;hydrochloride
CID 119377741
3-(4-methoxyphenyl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one
CID 62535020
1-[(3S)-3-aminopiperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 124628214

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-aminopyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride?
The IUPAC name of 1-[(3S)-3-aminopyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride (CID 119934448) is 1-[(3S)-3-aminopyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[(3S)-3-aminopyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride?
The canonical SMILES for 1-[(3S)-3-aminopyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride is COc1ccc(CCC(=O)N2CC[C@H](N)C2)cc1.Cl.
What is the InChIKey of 1-[(3S)-3-aminopyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride?
The InChIKey is IPOJDWWBIAZOLZ-YDALLXLXSA-N. The full InChI is InChI=1S/C14H20N2O2.ClH/c1-18-13-5-2-11(3-6-13)4-7-14(17)16-9-8-12(15)10-16;/h2-3,5-6,12H,4,7-10,15H2,1H3;1H/t12-;/m0./s1.
What are the key properties of 1-[(3S)-3-aminopyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride?
1-[(3S)-3-aminopyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride has a molecular weight of 284.79 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-aminopyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride is sourced from PubChem (CID 119934448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).