2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 3,5-dichlorobenzoate

C20H22Cl2N2O3 — CID 56528622

IUPAC2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 3,5-dichlorobenzoate
SMILESCn1cccc1C(=O)N1CCCCC1CCOC(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H22Cl2N2O3/c1-23-8-4-6-18(23)19(25)24-9-3-2-5-17(24)7-10-27-20(26)14-11-15(21)13-16(22)12-14/h4,6,8,11-13,17H,2-3,5,7,9-10H2,1H3
InChIKeyOXSWLPGZKYFPAS-UHFFFAOYSA-N
MW409.31 g/mol
LogP4.57
Rot. Bonds5

About 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 3,5-dichlorobenzoate

2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 3,5-dichlorobenzoate (PubChem CID 56528622) has the molecular formula C20H22Cl2N2O3 and a molecular weight of 409.31 g/mol. Its IUPAC name is 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 3,5-dichlorobenzoate.

Molecular Properties

Compound Name2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 3,5-dichlorobenzoate
PubChem CID56528622
Molecular FormulaC20H22Cl2N2O3
Molecular Weight409.31 g/mol
Exact Mass408.10
IUPAC Name2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 3,5-dichlorobenzoate
SMILESCn1cccc1C(=O)N1CCCCC1CCOC(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H22Cl2N2O3/c1-23-8-4-6-18(23)19(25)24-9-3-2-5-17(24)7-10-27-20(26)14-11-15(21)13-16(22)12-14/h4,6,8,11-13,17H,2-3,5,7,9-10H2,1H3
InChIKeyOXSWLPGZKYFPAS-UHFFFAOYSA-N
XLogP4.57
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.31
LogP ≤ 54.57
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-(cyclopropylcarbamoylamino)benzoate
CID 56528510
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 2-(2-chloro-6-fluorophenyl)acetate
CID 75493926
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 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 56528561
2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 56528586
2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]acetic acid
CID 54899755
2-(1-methylpiperidin-2-yl)ethyl 3-amino-5-chlorobenzoate
CID 107913411
[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 164631850
(1-methylpyrrol-2-yl)-[(2S)-2-(2-phenylethyl)piperidin-1-yl]methanone
CID 97084722
2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 56528564
2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetate
CID 56528580

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 3,5-dichlorobenzoate?
The IUPAC name of 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 3,5-dichlorobenzoate (CID 56528622) is 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 3,5-dichlorobenzoate.
What is the SMILES notation for 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 3,5-dichlorobenzoate?
The canonical SMILES for 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 3,5-dichlorobenzoate is Cn1cccc1C(=O)N1CCCCC1CCOC(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 3,5-dichlorobenzoate?
The InChIKey is OXSWLPGZKYFPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O3/c1-23-8-4-6-18(23)19(25)24-9-3-2-5-17(24)7-10-27-20(26)14-11-15(21)13-16(22)12-14/h4,6,8,11-13,17H,2-3,5,7,9-10H2,1H3.
What are the key properties of 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 3,5-dichlorobenzoate?
2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 3,5-dichlorobenzoate has a molecular weight of 409.31 g/mol, XLogP of 4.57, 5 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 3,5-dichlorobenzoate is sourced from PubChem (CID 56528622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).