methyl 2-[1-[(3S)-3-(4-chlorophenyl)-4-pyrrol-1-ylbutanoyl]piperidin-4-yl]acetate

C22H27ClN2O3 — CID 125431974

IUPACmethyl 2-[1-[(3S)-3-(4-chlorophenyl)-4-pyrrol-1-ylbutanoyl]piperidin-4-yl]acetate
SMILESCOC(=O)CC1CCN(C(=O)C[C@H](Cn2cccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H27ClN2O3/c1-28-22(27)14-17-8-12-25(13-9-17)21(26)15-19(16-24-10-2-3-11-24)18-4-6-20(23)7-5-18/h2-7,10-11,17,19H,8-9,12-16H2,1H3/t19-/m1/s1
InChIKeyNDJXIPOLNOFIRK-LJQANCHMSA-N
MW402.92 g/mol
LogP4.12
Rot. Bonds7

About methyl 2-[1-[(3S)-3-(4-chlorophenyl)-4-pyrrol-1-ylbutanoyl]piperidin-4-yl]acetate

methyl 2-[1-[(3S)-3-(4-chlorophenyl)-4-pyrrol-1-ylbutanoyl]piperidin-4-yl]acetate (PubChem CID 125431974) has the molecular formula C22H27ClN2O3 and a molecular weight of 402.92 g/mol. Its IUPAC name is methyl 2-[1-[(3S)-3-(4-chlorophenyl)-4-pyrrol-1-ylbutanoyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(3S)-3-(4-chlorophenyl)-4-pyrrol-1-ylbutanoyl]piperidin-4-yl]acetate
PubChem CID125431974
Molecular FormulaC22H27ClN2O3
Molecular Weight402.92 g/mol
Exact Mass402.17
IUPAC Namemethyl 2-[1-[(3S)-3-(4-chlorophenyl)-4-pyrrol-1-ylbutanoyl]piperidin-4-yl]acetate
SMILESCOC(=O)CC1CCN(C(=O)C[C@H](Cn2cccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H27ClN2O3/c1-28-22(27)14-17-8-12-25(13-9-17)21(26)15-19(16-24-10-2-3-11-24)18-4-6-20(23)7-5-18/h2-7,10-11,17,19H,8-9,12-16H2,1H3/t19-/m1/s1
InChIKeyNDJXIPOLNOFIRK-LJQANCHMSA-N
XLogP4.12
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.92
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(3S)-3-(4-chlorophenyl)-4-pyrrol-1-ylbutanoyl]piperidin-4-yl]acetate?
The IUPAC name of methyl 2-[1-[(3S)-3-(4-chlorophenyl)-4-pyrrol-1-ylbutanoyl]piperidin-4-yl]acetate (CID 125431974) is methyl 2-[1-[(3S)-3-(4-chlorophenyl)-4-pyrrol-1-ylbutanoyl]piperidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[1-[(3S)-3-(4-chlorophenyl)-4-pyrrol-1-ylbutanoyl]piperidin-4-yl]acetate?
The canonical SMILES for methyl 2-[1-[(3S)-3-(4-chlorophenyl)-4-pyrrol-1-ylbutanoyl]piperidin-4-yl]acetate is COC(=O)CC1CCN(C(=O)C[C@H](Cn2cccc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of methyl 2-[1-[(3S)-3-(4-chlorophenyl)-4-pyrrol-1-ylbutanoyl]piperidin-4-yl]acetate?
The InChIKey is NDJXIPOLNOFIRK-LJQANCHMSA-N. The full InChI is InChI=1S/C22H27ClN2O3/c1-28-22(27)14-17-8-12-25(13-9-17)21(26)15-19(16-24-10-2-3-11-24)18-4-6-20(23)7-5-18/h2-7,10-11,17,19H,8-9,12-16H2,1H3/t19-/m1/s1.
What are the key properties of methyl 2-[1-[(3S)-3-(4-chlorophenyl)-4-pyrrol-1-ylbutanoyl]piperidin-4-yl]acetate?
methyl 2-[1-[(3S)-3-(4-chlorophenyl)-4-pyrrol-1-ylbutanoyl]piperidin-4-yl]acetate has a molecular weight of 402.92 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(3S)-3-(4-chlorophenyl)-4-pyrrol-1-ylbutanoyl]piperidin-4-yl]acetate is sourced from PubChem (CID 125431974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).