methyl 1-[2-(2,6-dichlorophenyl)acetyl]pyrrolidine-3-carboxylate

C14H15Cl2NO3 — CID 112733652

IUPACmethyl 1-[2-(2,6-dichlorophenyl)acetyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(C(=O)Cc2c(Cl)cccc2Cl)C1
InChIInChI=1S/C14H15Cl2NO3/c1-20-14(19)9-5-6-17(8-9)13(18)7-10-11(15)3-2-4-12(10)16/h2-4,9H,5-8H2,1H3
InChIKeyCCHZIUJVZDFEOC-UHFFFAOYSA-N
MW316.18 g/mol
LogP2.56
Rot. Bonds3

About methyl 1-[2-(2,6-dichlorophenyl)acetyl]pyrrolidine-3-carboxylate

methyl 1-[2-(2,6-dichlorophenyl)acetyl]pyrrolidine-3-carboxylate (PubChem CID 112733652) has the molecular formula C14H15Cl2NO3 and a molecular weight of 316.18 g/mol. Its IUPAC name is methyl 1-[2-(2,6-dichlorophenyl)acetyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2,6-dichlorophenyl)acetyl]pyrrolidine-3-carboxylate
PubChem CID112733652
Molecular FormulaC14H15Cl2NO3
Molecular Weight316.18 g/mol
Exact Mass315.04
IUPAC Namemethyl 1-[2-(2,6-dichlorophenyl)acetyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(C(=O)Cc2c(Cl)cccc2Cl)C1
InChIInChI=1S/C14H15Cl2NO3/c1-20-14(19)9-5-6-17(8-9)13(18)7-10-11(15)3-2-4-12(10)16/h2-4,9H,5-8H2,1H3
InChIKeyCCHZIUJVZDFEOC-UHFFFAOYSA-N
XLogP2.56
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.18
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-[2-(2,6-dichlorophenyl)acetyl]piperidine-3-carboxylate
CID 78919018
methyl 1-[3-(2-chlorophenyl)propanoyl]pyrrolidine-3-carboxylate
CID 112733766
methyl 1-[2-(2-methylphenyl)acetyl]pyrrolidine-3-carboxylate
CID 113226248
2-[2-(3-methoxycarbonylpyrrolidin-1-yl)-2-oxoethyl]benzoic acid
CID 104601679
1-[2-(2,6-dichlorophenyl)acetyl]piperidine-4-carboxylic acid
CID 17494701
2-(2,6-dichlorophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119542039
methyl 1-(2,3-dichlorobenzoyl)pyrrolidine-3-carboxylate
CID 113226241
methyl 1-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylate
CID 112733586
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2,6-dichlorophenyl)ethanone
CID 119638994
2-(2,6-dichlorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 115746374
methyl 1-[2-(2,5-dichlorophenyl)sulfanylacetyl]pyrrolidine-3-carboxylate
CID 112733616
1-[2-(2-chloro-6-methoxyphenyl)acetyl]piperidine-3-carboxylic acid
CID 120684308

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(2,6-dichlorophenyl)acetyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[2-(2,6-dichlorophenyl)acetyl]pyrrolidine-3-carboxylate (CID 112733652) is methyl 1-[2-(2,6-dichlorophenyl)acetyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(2,6-dichlorophenyl)acetyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[2-(2,6-dichlorophenyl)acetyl]pyrrolidine-3-carboxylate is COC(=O)C1CCN(C(=O)Cc2c(Cl)cccc2Cl)C1.
What is the InChIKey of methyl 1-[2-(2,6-dichlorophenyl)acetyl]pyrrolidine-3-carboxylate?
The InChIKey is CCHZIUJVZDFEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2NO3/c1-20-14(19)9-5-6-17(8-9)13(18)7-10-11(15)3-2-4-12(10)16/h2-4,9H,5-8H2,1H3.
What are the key properties of methyl 1-[2-(2,6-dichlorophenyl)acetyl]pyrrolidine-3-carboxylate?
methyl 1-[2-(2,6-dichlorophenyl)acetyl]pyrrolidine-3-carboxylate has a molecular weight of 316.18 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(2,6-dichlorophenyl)acetyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 112733652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).