1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-chloro-4-methoxyphenyl)ethanone

C13H17ClN2O2 — CID 124686069

IUPAC1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-chloro-4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CC[C@@H](N)C2)c(Cl)c1
InChIInChI=1S/C13H17ClN2O2/c1-18-11-3-2-9(12(14)7-11)6-13(17)16-5-4-10(15)8-16/h2-3,7,10H,4-6,8,15H2,1H3/t10-/m1/s1
InChIKeyIBILYQPHGBOEIS-SNVBAGLBSA-N
MW268.74 g/mol
LogP1.45
Rot. Bonds3

About 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-chloro-4-methoxyphenyl)ethanone

1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-chloro-4-methoxyphenyl)ethanone (PubChem CID 124686069) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-chloro-4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-chloro-4-methoxyphenyl)ethanone
PubChem CID124686069
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-chloro-4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CC[C@@H](N)C2)c(Cl)c1
InChIInChI=1S/C13H17ClN2O2/c1-18-11-3-2-9(12(14)7-11)6-13(17)16-5-4-10(15)8-16/h2-3,7,10H,4-6,8,15H2,1H3/t10-/m1/s1
InChIKeyIBILYQPHGBOEIS-SNVBAGLBSA-N
XLogP1.45
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2-chloro-4-methoxyphenyl)acetyl]piperidine-4-carboxamide
CID 110769975
2-(2-chloro-4-methoxyphenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 110023582
2-(2-chloro-4-methoxyphenyl)-1-[4-(ethoxymethyl)piperidin-1-yl]ethanone
CID 71918620
1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-2-(2-chloro-4-methoxyphenyl)ethanone
CID 124686078
1-(3-aminopyrrolidin-1-yl)-2-(4-methoxyphenyl)ethanone;hydrochloride
CID 119482626
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone
CID 119411464
1-[4-[2-(2-chloro-4-methoxyphenyl)acetyl]piperazin-1-yl]-2-methylpropan-1-one
CID 110800357
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 81469940
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-dichlorophenyl)ethanone
CID 124611116
1-[(3S)-3-aminopyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride
CID 119934448
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 119412755
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 119412512

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-chloro-4-methoxyphenyl)ethanone?
The IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-chloro-4-methoxyphenyl)ethanone (CID 124686069) is 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-chloro-4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-chloro-4-methoxyphenyl)ethanone?
The canonical SMILES for 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-chloro-4-methoxyphenyl)ethanone is COc1ccc(CC(=O)N2CC[C@@H](N)C2)c(Cl)c1.
What is the InChIKey of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-chloro-4-methoxyphenyl)ethanone?
The InChIKey is IBILYQPHGBOEIS-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-18-11-3-2-9(12(14)7-11)6-13(17)16-5-4-10(15)8-16/h2-3,7,10H,4-6,8,15H2,1H3/t10-/m1/s1.
What are the key properties of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-chloro-4-methoxyphenyl)ethanone?
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-chloro-4-methoxyphenyl)ethanone has a molecular weight of 268.74 g/mol, XLogP of 1.45, 3 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-chloro-4-methoxyphenyl)ethanone is sourced from PubChem (CID 124686069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).