2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 2-(2-chloro-6-fluorophenyl)acetate

C21H24ClFN2O3 — CID 75493926

IUPAC2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 2-(2-chloro-6-fluorophenyl)acetate
SMILESCn1cccc1C(=O)N1CCCCC1CCOC(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C21H24ClFN2O3/c1-24-11-5-9-19(24)21(27)25-12-3-2-6-15(25)10-13-28-20(26)14-16-17(22)7-4-8-18(16)23/h4-5,7-9,11,15H,2-3,6,10,12-14H2,1H3
InChIKeyVYILEUCFFQWELU-UHFFFAOYSA-N
MW406.89 g/mol
LogP3.99
Rot. Bonds6

About 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 2-(2-chloro-6-fluorophenyl)acetate

2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 2-(2-chloro-6-fluorophenyl)acetate (PubChem CID 75493926) has the molecular formula C21H24ClFN2O3 and a molecular weight of 406.89 g/mol. Its IUPAC name is 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 2-(2-chloro-6-fluorophenyl)acetate.

Molecular Properties

Compound Name2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 2-(2-chloro-6-fluorophenyl)acetate
PubChem CID75493926
Molecular FormulaC21H24ClFN2O3
Molecular Weight406.89 g/mol
Exact Mass406.15
IUPAC Name2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 2-(2-chloro-6-fluorophenyl)acetate
SMILESCn1cccc1C(=O)N1CCCCC1CCOC(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C21H24ClFN2O3/c1-24-11-5-9-19(24)21(27)25-12-3-2-6-15(25)10-13-28-20(26)14-16-17(22)7-4-8-18(16)23/h4-5,7-9,11,15H,2-3,6,10,12-14H2,1H3
InChIKeyVYILEUCFFQWELU-UHFFFAOYSA-N
XLogP3.99
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 3,5-dichlorobenzoate
CID 56528622
2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetate
CID 56528580
[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 164631850
2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 1-butanoylpyrrolidine-2-carboxylate
CID 56528525
2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 56528532
2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]acetic acid
CID 54899755
2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 2-(1-oxophthalazin-2-yl)acetate
CID 56528601
(1-methylpyrrol-2-yl)-[(2S)-2-(2-phenylethyl)piperidin-1-yl]methanone
CID 97084722
2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 1-benzothiophene-2-carboxylate
CID 56528514
2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 56528564
2-(2-chloro-6-fluorophenyl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 61411008
2-(2-chloro-6-fluorophenyl)-1-[(2R)-2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]ethanone
CID 96579454

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 2-(2-chloro-6-fluorophenyl)acetate?
The IUPAC name of 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 2-(2-chloro-6-fluorophenyl)acetate (CID 75493926) is 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 2-(2-chloro-6-fluorophenyl)acetate.
What is the SMILES notation for 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 2-(2-chloro-6-fluorophenyl)acetate?
The canonical SMILES for 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 2-(2-chloro-6-fluorophenyl)acetate is Cn1cccc1C(=O)N1CCCCC1CCOC(=O)Cc1c(F)cccc1Cl.
What is the InChIKey of 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 2-(2-chloro-6-fluorophenyl)acetate?
The InChIKey is VYILEUCFFQWELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN2O3/c1-24-11-5-9-19(24)21(27)25-12-3-2-6-15(25)10-13-28-20(26)14-16-17(22)7-4-8-18(16)23/h4-5,7-9,11,15H,2-3,6,10,12-14H2,1H3.
What are the key properties of 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 2-(2-chloro-6-fluorophenyl)acetate?
2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 2-(2-chloro-6-fluorophenyl)acetate has a molecular weight of 406.89 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 2-(2-chloro-6-fluorophenyl)acetate is sourced from PubChem (CID 75493926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).