methyl 4-chloro-3-[(2-pyrrolidin-1-ylacetyl)amino]benzoate

C14H17ClN2O3 — CID 2233506

IUPACmethyl 4-chloro-3-[(2-pyrrolidin-1-ylacetyl)amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CN2CCCC2)c1
InChIInChI=1S/C14H17ClN2O3/c1-20-14(19)10-4-5-11(15)12(8-10)16-13(18)9-17-6-2-3-7-17/h4-5,8H,2-3,6-7,9H2,1H3,(H,16,18)
InChIKeyWRPKEXYRFXCKKW-UHFFFAOYSA-N
MW296.75 g/mol
LogP2.16
Rot. Bonds4

About methyl 4-chloro-3-[(2-pyrrolidin-1-ylacetyl)amino]benzoate

methyl 4-chloro-3-[(2-pyrrolidin-1-ylacetyl)amino]benzoate (PubChem CID 2233506) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is methyl 4-chloro-3-[(2-pyrrolidin-1-ylacetyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[(2-pyrrolidin-1-ylacetyl)amino]benzoate
PubChem CID2233506
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Namemethyl 4-chloro-3-[(2-pyrrolidin-1-ylacetyl)amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CN2CCCC2)c1
InChIInChI=1S/C14H17ClN2O3/c1-20-14(19)10-4-5-11(15)12(8-10)16-13(18)9-17-6-2-3-7-17/h4-5,8H,2-3,6-7,9H2,1H3,(H,16,18)
InChIKeyWRPKEXYRFXCKKW-UHFFFAOYSA-N
XLogP2.16
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[(2-pyrrolidin-1-ylacetyl)amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[(2-pyrrolidin-1-ylacetyl)amino]benzoate (CID 2233506) is methyl 4-chloro-3-[(2-pyrrolidin-1-ylacetyl)amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[(2-pyrrolidin-1-ylacetyl)amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[(2-pyrrolidin-1-ylacetyl)amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)CN2CCCC2)c1.
What is the InChIKey of methyl 4-chloro-3-[(2-pyrrolidin-1-ylacetyl)amino]benzoate?
The InChIKey is WRPKEXYRFXCKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c1-20-14(19)10-4-5-11(15)12(8-10)16-13(18)9-17-6-2-3-7-17/h4-5,8H,2-3,6-7,9H2,1H3,(H,16,18).
What are the key properties of methyl 4-chloro-3-[(2-pyrrolidin-1-ylacetyl)amino]benzoate?
methyl 4-chloro-3-[(2-pyrrolidin-1-ylacetyl)amino]benzoate has a molecular weight of 296.75 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[(2-pyrrolidin-1-ylacetyl)amino]benzoate is sourced from PubChem (CID 2233506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).