1-[(3S)-3-aminopyrrolidin-1-yl]-2-(3-chlorophenoxy)propan-1-one;hydrochloride

C13H18Cl2N2O2 — CID 119934342

IUPAC1-[(3S)-3-aminopyrrolidin-1-yl]-2-(3-chlorophenoxy)propan-1-one;hydrochloride
SMILESCC(Oc1cccc(Cl)c1)C(=O)N1CC[C@H](N)C1.Cl
InChIInChI=1S/C13H17ClN2O2.ClH/c1-9(13(17)16-6-5-11(15)8-16)18-12-4-2-3-10(14)7-12;/h2-4,7,9,11H,5-6,8,15H2,1H3;1H/t9?,11-;/m0./s1
InChIKeyQOTXRTKTVHRGHV-VLTGDTDDSA-N
MW305.20 g/mol
LogP2.09
Rot. Bonds3

About 1-[(3S)-3-aminopyrrolidin-1-yl]-2-(3-chlorophenoxy)propan-1-one;hydrochloride

1-[(3S)-3-aminopyrrolidin-1-yl]-2-(3-chlorophenoxy)propan-1-one;hydrochloride (PubChem CID 119934342) has the molecular formula C13H18Cl2N2O2 and a molecular weight of 305.20 g/mol. Its IUPAC name is 1-[(3S)-3-aminopyrrolidin-1-yl]-2-(3-chlorophenoxy)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[(3S)-3-aminopyrrolidin-1-yl]-2-(3-chlorophenoxy)propan-1-one;hydrochloride
PubChem CID119934342
Molecular FormulaC13H18Cl2N2O2
Molecular Weight305.20 g/mol
Exact Mass304.07
IUPAC Name1-[(3S)-3-aminopyrrolidin-1-yl]-2-(3-chlorophenoxy)propan-1-one;hydrochloride
SMILESCC(Oc1cccc(Cl)c1)C(=O)N1CC[C@H](N)C1.Cl
InChIInChI=1S/C13H17ClN2O2.ClH/c1-9(13(17)16-6-5-11(15)8-16)18-12-4-2-3-10(14)7-12;/h2-4,7,9,11H,5-6,8,15H2,1H3;1H/t9?,11-;/m0./s1
InChIKeyQOTXRTKTVHRGHV-VLTGDTDDSA-N
XLogP2.09
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.20
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-aminopiperidin-1-yl)-2-(3-chlorophenoxy)propan-1-one
CID 55037082
1-[3-(aminomethyl)piperidin-1-yl]-2-(3-chlorophenoxy)propan-1-one;hydrochloride
CID 119464933
2-(3-chlorophenoxy)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]propan-1-one
CID 115746672
1-(3-amino-5-methylpiperidin-1-yl)-2-(3-chlorophenoxy)propan-1-one
CID 79994536
2-(3-chlorophenoxy)-1-(4-chloropiperidin-1-yl)propan-1-one
CID 55185310
2-(3-chlorophenoxy)-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 60957511
1-[3-(2-chloroethyl)piperidin-1-yl]-2-(3-chlorophenoxy)propan-1-one
CID 63395750
(2R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-(3-methyl-4-propan-2-ylphenoxy)propan-1-one
CID 124588806
(2R)-1-(azepan-1-yl)-2-(3-chlorophenoxy)propan-1-one
CID 897812
(2S)-2-(3-chlorophenoxy)-1-morpholin-4-ylpropan-1-one
CID 898248
1-[2-(3-chlorophenoxy)propanoyl]-N-cyclopropylpiperidine-4-carboxamide
CID 55904910
4-[1-[2-(3-chlorophenoxy)propanoyl]piperidin-4-yl]-1-methylpyridin-2-one
CID 138384238

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-aminopyrrolidin-1-yl]-2-(3-chlorophenoxy)propan-1-one;hydrochloride?
The IUPAC name of 1-[(3S)-3-aminopyrrolidin-1-yl]-2-(3-chlorophenoxy)propan-1-one;hydrochloride (CID 119934342) is 1-[(3S)-3-aminopyrrolidin-1-yl]-2-(3-chlorophenoxy)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[(3S)-3-aminopyrrolidin-1-yl]-2-(3-chlorophenoxy)propan-1-one;hydrochloride?
The canonical SMILES for 1-[(3S)-3-aminopyrrolidin-1-yl]-2-(3-chlorophenoxy)propan-1-one;hydrochloride is CC(Oc1cccc(Cl)c1)C(=O)N1CC[C@H](N)C1.Cl.
What is the InChIKey of 1-[(3S)-3-aminopyrrolidin-1-yl]-2-(3-chlorophenoxy)propan-1-one;hydrochloride?
The InChIKey is QOTXRTKTVHRGHV-VLTGDTDDSA-N. The full InChI is InChI=1S/C13H17ClN2O2.ClH/c1-9(13(17)16-6-5-11(15)8-16)18-12-4-2-3-10(14)7-12;/h2-4,7,9,11H,5-6,8,15H2,1H3;1H/t9?,11-;/m0./s1.
What are the key properties of 1-[(3S)-3-aminopyrrolidin-1-yl]-2-(3-chlorophenoxy)propan-1-one;hydrochloride?
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(3-chlorophenoxy)propan-1-one;hydrochloride has a molecular weight of 305.20 g/mol, XLogP of 2.09, 3 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]-2-(3-chlorophenoxy)propan-1-one;hydrochloride is sourced from PubChem (CID 119934342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).