ethyl 3-chloro-5-pyrrolidin-3-ylbenzoate

C13H16ClNO2 — CID 69176656

IUPACethyl 3-chloro-5-pyrrolidin-3-ylbenzoate
SMILESCCOC(=O)c1cc(Cl)cc(C2CCNC2)c1
InChIInChI=1S/C13H16ClNO2/c1-2-17-13(16)11-5-10(6-12(14)7-11)9-3-4-15-8-9/h5-7,9,15H,2-4,8H2,1H3
InChIKeyIMDDLGGWAGEGCP-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.59
Rot. Bonds3

About ethyl 3-chloro-5-pyrrolidin-3-ylbenzoate

ethyl 3-chloro-5-pyrrolidin-3-ylbenzoate (PubChem CID 69176656) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is ethyl 3-chloro-5-pyrrolidin-3-ylbenzoate.

Molecular Properties

Compound Nameethyl 3-chloro-5-pyrrolidin-3-ylbenzoate
PubChem CID69176656
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Nameethyl 3-chloro-5-pyrrolidin-3-ylbenzoate
SMILESCCOC(=O)c1cc(Cl)cc(C2CCNC2)c1
InChIInChI=1S/C13H16ClNO2/c1-2-17-13(16)11-5-10(6-12(14)7-11)9-3-4-15-8-9/h5-7,9,15H,2-4,8H2,1H3
InChIKeyIMDDLGGWAGEGCP-UHFFFAOYSA-N
XLogP2.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-pyrrolidin-3-ylbenzoate
CID 116988515
ethyl 4-[(3S)-piperidin-3-yl]benzoate
CID 176561746
ethyl 3-chloro-5-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]benzoate
CID 87723814
ethyl 4-(difluoromethyl)-3-pyrrolidin-3-ylbenzoate
CID 170733764
acetaldehyde;ethyl 4-methyl-3-pyrrolidin-3-ylbenzoate
CID 170733767
ethyl 4-[[4,6-di(pyrrolidin-3-yl)-1,3,5-triazin-2-yl]amino]benzoate
CID 171851265
(2R,3R)-2,3-dihydroxybutanedioic acid;ethyl 2-methyl-5-[(3S)-piperidin-3-yl]benzoate
CID 86593888
3-[3-chloro-5-(cyclobutylmethoxy)phenyl]pyrrolidine
CID 117418768
ethyl 3-chloro-5-(trifluoromethyl)benzoate
CID 46311318
ethyl 4-(3,5-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 11858750
ethyl 3,4,5-trichlorobenzoate
CID 14692896
ethyl 4-[4-(3,5-dichlorophenyl)cyclohexyl]oxy-1H-triazole-5-carboxylate
CID 155422828

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-5-pyrrolidin-3-ylbenzoate?
The IUPAC name of ethyl 3-chloro-5-pyrrolidin-3-ylbenzoate (CID 69176656) is ethyl 3-chloro-5-pyrrolidin-3-ylbenzoate.
What is the SMILES notation for ethyl 3-chloro-5-pyrrolidin-3-ylbenzoate?
The canonical SMILES for ethyl 3-chloro-5-pyrrolidin-3-ylbenzoate is CCOC(=O)c1cc(Cl)cc(C2CCNC2)c1.
What is the InChIKey of ethyl 3-chloro-5-pyrrolidin-3-ylbenzoate?
The InChIKey is IMDDLGGWAGEGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-2-17-13(16)11-5-10(6-12(14)7-11)9-3-4-15-8-9/h5-7,9,15H,2-4,8H2,1H3.
What are the key properties of ethyl 3-chloro-5-pyrrolidin-3-ylbenzoate?
ethyl 3-chloro-5-pyrrolidin-3-ylbenzoate has a molecular weight of 253.73 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-5-pyrrolidin-3-ylbenzoate is sourced from PubChem (CID 69176656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).