methyl 1-[2-(2-chlorophenoxy)propanoyl]pyrrolidine-3-carboxylate

C15H18ClNO4 — CID 112733832

IUPACmethyl 1-[2-(2-chlorophenoxy)propanoyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(C(=O)C(C)Oc2ccccc2Cl)C1
InChIInChI=1S/C15H18ClNO4/c1-10(21-13-6-4-3-5-12(13)16)14(18)17-8-7-11(9-17)15(19)20-2/h3-6,10-11H,7-9H2,1-2H3
InChIKeyIUWIHJSXWQTUSG-UHFFFAOYSA-N
MW311.76 g/mol
LogP2.13
Rot. Bonds4

About methyl 1-[2-(2-chlorophenoxy)propanoyl]pyrrolidine-3-carboxylate

methyl 1-[2-(2-chlorophenoxy)propanoyl]pyrrolidine-3-carboxylate (PubChem CID 112733832) has the molecular formula C15H18ClNO4 and a molecular weight of 311.76 g/mol. Its IUPAC name is methyl 1-[2-(2-chlorophenoxy)propanoyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2-chlorophenoxy)propanoyl]pyrrolidine-3-carboxylate
PubChem CID112733832
Molecular FormulaC15H18ClNO4
Molecular Weight311.76 g/mol
Exact Mass311.09
IUPAC Namemethyl 1-[2-(2-chlorophenoxy)propanoyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(C(=O)C(C)Oc2ccccc2Cl)C1
InChIInChI=1S/C15H18ClNO4/c1-10(21-13-6-4-3-5-12(13)16)14(18)17-8-7-11(9-17)15(19)20-2/h3-6,10-11H,7-9H2,1-2H3
InChIKeyIUWIHJSXWQTUSG-UHFFFAOYSA-N
XLogP2.13
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.76
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-chlorophenoxy)-1-(4-hydroxy-3-methylpiperidin-1-yl)propan-1-one
CID 114680455
2-(2-chlorophenoxy)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43417497
methyl 1-[2-(2,4-dichlorophenoxy)propanoyl]piperidine-3-carboxylate
CID 108731321
1-[2-(2-chlorophenoxy)propanoyl]-N-methylazetidine-3-carboxamide
CID 136532070
methyl 1-(2-phenoxypropanoyl)piperidine-4-carboxylate
CID 3927625
2-(2-chlorophenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119396508
2-[1-[2-(2-chlorophenoxy)propanoyl]azetidin-3-yl]acetic acid
CID 64605835
methyl 1-(2-methoxy-2-phenylacetyl)pyrrolidine-3-carboxylate
CID 112733867
methyl 1-(2,3-dichlorobenzoyl)pyrrolidine-3-carboxylate
CID 113226241
2-[4-[2-(2-chlorophenoxy)propanoyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 134034895
1-(4-benzoylpiperidin-1-yl)-2-(2-chloro-5-methylphenoxy)propan-1-one
CID 55823679
methyl 1-(2-methoxybenzoyl)pyrrolidine-3-carboxylate
CID 84581536

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(2-chlorophenoxy)propanoyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[2-(2-chlorophenoxy)propanoyl]pyrrolidine-3-carboxylate (CID 112733832) is methyl 1-[2-(2-chlorophenoxy)propanoyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(2-chlorophenoxy)propanoyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[2-(2-chlorophenoxy)propanoyl]pyrrolidine-3-carboxylate is COC(=O)C1CCN(C(=O)C(C)Oc2ccccc2Cl)C1.
What is the InChIKey of methyl 1-[2-(2-chlorophenoxy)propanoyl]pyrrolidine-3-carboxylate?
The InChIKey is IUWIHJSXWQTUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO4/c1-10(21-13-6-4-3-5-12(13)16)14(18)17-8-7-11(9-17)15(19)20-2/h3-6,10-11H,7-9H2,1-2H3.
What are the key properties of methyl 1-[2-(2-chlorophenoxy)propanoyl]pyrrolidine-3-carboxylate?
methyl 1-[2-(2-chlorophenoxy)propanoyl]pyrrolidine-3-carboxylate has a molecular weight of 311.76 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(2-chlorophenoxy)propanoyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 112733832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).