2-(4-chlorophenoxy)-1-[(3S)-3-(methylamino)pyrrolidin-1-yl]ethanone

C13H17ClN2O2 — CID 130320248

IUPAC2-(4-chlorophenoxy)-1-[(3S)-3-(methylamino)pyrrolidin-1-yl]ethanone
SMILESCN[C@H]1CCN(C(=O)COc2ccc(Cl)cc2)C1
InChIInChI=1S/C13H17ClN2O2/c1-15-11-6-7-16(8-11)13(17)9-18-12-4-2-10(14)3-5-12/h2-5,11,15H,6-9H2,1H3/t11-/m0/s1
InChIKeyYNJWSMBWPHFEIZ-NSHDSACASA-N
MW268.74 g/mol
LogP1.54
Rot. Bonds4

About 2-(4-chlorophenoxy)-1-[(3S)-3-(methylamino)pyrrolidin-1-yl]ethanone

2-(4-chlorophenoxy)-1-[(3S)-3-(methylamino)pyrrolidin-1-yl]ethanone (PubChem CID 130320248) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-[(3S)-3-(methylamino)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-[(3S)-3-(methylamino)pyrrolidin-1-yl]ethanone
PubChem CID130320248
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name2-(4-chlorophenoxy)-1-[(3S)-3-(methylamino)pyrrolidin-1-yl]ethanone
SMILESCN[C@H]1CCN(C(=O)COc2ccc(Cl)cc2)C1
InChIInChI=1S/C13H17ClN2O2/c1-15-11-6-7-16(8-11)13(17)9-18-12-4-2-10(14)3-5-12/h2-5,11,15H,6-9H2,1H3/t11-/m0/s1
InChIKeyYNJWSMBWPHFEIZ-NSHDSACASA-N
XLogP1.54
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenoxy)-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 62535016
2-(4-chlorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 63263451
2-(4-chlorophenoxy)-1-[3-(methoxymethyl)pyrrolidin-1-yl]ethanone
CID 91776713
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone;hydrochloride
CID 119934376
2-(4-chlorophenoxy)-1-[3-(diethylamino)pyrrolidin-1-yl]ethanone
CID 110442714
N-[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]-2-ethylbutanamide
CID 108555618
2-(3-chlorophenoxy)-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 62535582
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 62062854
1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 112630530
2-(4-fluorophenoxy)-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119559642
1-[(3S)-3-(methylamino)piperidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 124575482
1-[2-(4-chlorophenoxy)acetyl]-N-cyclopropylpiperidine-4-carboxamide
CID 113002538

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-[(3S)-3-(methylamino)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenoxy)-1-[(3S)-3-(methylamino)pyrrolidin-1-yl]ethanone (CID 130320248) is 2-(4-chlorophenoxy)-1-[(3S)-3-(methylamino)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-[(3S)-3-(methylamino)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenoxy)-1-[(3S)-3-(methylamino)pyrrolidin-1-yl]ethanone is CN[C@H]1CCN(C(=O)COc2ccc(Cl)cc2)C1.
What is the InChIKey of 2-(4-chlorophenoxy)-1-[(3S)-3-(methylamino)pyrrolidin-1-yl]ethanone?
The InChIKey is YNJWSMBWPHFEIZ-NSHDSACASA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-15-11-6-7-16(8-11)13(17)9-18-12-4-2-10(14)3-5-12/h2-5,11,15H,6-9H2,1H3/t11-/m0/s1.
What are the key properties of 2-(4-chlorophenoxy)-1-[(3S)-3-(methylamino)pyrrolidin-1-yl]ethanone?
2-(4-chlorophenoxy)-1-[(3S)-3-(methylamino)pyrrolidin-1-yl]ethanone has a molecular weight of 268.74 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-[(3S)-3-(methylamino)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 130320248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).