methyl 3-chloro-4-(pyrrolidin-1-ylmethyl)benzoate

C13H16ClNO2 — CID 21182738

IUPACmethyl 3-chloro-4-(pyrrolidin-1-ylmethyl)benzoate
SMILESCOC(=O)c1ccc(CN2CCCC2)c(Cl)c1
InChIInChI=1S/C13H16ClNO2/c1-17-13(16)10-4-5-11(12(14)8-10)9-15-6-2-3-7-15/h4-5,8H,2-3,6-7,9H2,1H3
InChIKeyTYYKJRPZMWSKBR-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.72
Rot. Bonds3

About methyl 3-chloro-4-(pyrrolidin-1-ylmethyl)benzoate

methyl 3-chloro-4-(pyrrolidin-1-ylmethyl)benzoate (PubChem CID 21182738) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is methyl 3-chloro-4-(pyrrolidin-1-ylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-(pyrrolidin-1-ylmethyl)benzoate
PubChem CID21182738
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Namemethyl 3-chloro-4-(pyrrolidin-1-ylmethyl)benzoate
SMILESCOC(=O)c1ccc(CN2CCCC2)c(Cl)c1
InChIInChI=1S/C13H16ClNO2/c1-17-13(16)10-4-5-11(12(14)8-10)9-15-6-2-3-7-15/h4-5,8H,2-3,6-7,9H2,1H3
InChIKeyTYYKJRPZMWSKBR-UHFFFAOYSA-N
XLogP2.72
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-chloro-4-(morpholin-4-ylmethyl)benzoate
CID 67335502
(3-chloro-4-methylphenyl)-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 59278521
2-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoacetic acid
CID 117422866
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
methyl 4-chloro-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoate
CID 110027492
methyl 4-chloro-3-(piperazin-1-ylmethyl)benzoate;hydrochloride
CID 120833596
methyl 3-[[3-(aminomethyl)piperidin-1-yl]methyl]-4-chlorobenzoate
CID 120836635
methyl 4-chloro-3-[(3-hydroxypiperidin-1-yl)methyl]benzoate
CID 110027489
methyl 3-[[(3R)-3-aminopiperidin-1-yl]methyl]-4-chlorobenzoate
CID 120845913
methyl 4-chloro-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate
CID 110027496
methyl 3-[(3-aminopiperidin-1-yl)methyl]-4-chlorobenzoate
CID 120834745
1-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]propan-2-one
CID 117382848

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-(pyrrolidin-1-ylmethyl)benzoate?
The IUPAC name of methyl 3-chloro-4-(pyrrolidin-1-ylmethyl)benzoate (CID 21182738) is methyl 3-chloro-4-(pyrrolidin-1-ylmethyl)benzoate.
What is the SMILES notation for methyl 3-chloro-4-(pyrrolidin-1-ylmethyl)benzoate?
The canonical SMILES for methyl 3-chloro-4-(pyrrolidin-1-ylmethyl)benzoate is COC(=O)c1ccc(CN2CCCC2)c(Cl)c1.
What is the InChIKey of methyl 3-chloro-4-(pyrrolidin-1-ylmethyl)benzoate?
The InChIKey is TYYKJRPZMWSKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-17-13(16)10-4-5-11(12(14)8-10)9-15-6-2-3-7-15/h4-5,8H,2-3,6-7,9H2,1H3.
What are the key properties of methyl 3-chloro-4-(pyrrolidin-1-ylmethyl)benzoate?
methyl 3-chloro-4-(pyrrolidin-1-ylmethyl)benzoate has a molecular weight of 253.73 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-(pyrrolidin-1-ylmethyl)benzoate is sourced from PubChem (CID 21182738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).