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

C14H18N2O3 — CID 558416

IUPACmethyl 4-[(2-pyrrolidin-1-ylacetyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN2CCCC2)cc1
InChIInChI=1S/C14H18N2O3/c1-19-14(18)11-4-6-12(7-5-11)15-13(17)10-16-8-2-3-9-16/h4-7H,2-3,8-10H2,1H3,(H,15,17)
InChIKeyKTWAAVQGZWBOHQ-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.51
Rot. Bonds4

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

methyl 4-[(2-pyrrolidin-1-ylacetyl)amino]benzoate (PubChem CID 558416) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is methyl 4-[(2-pyrrolidin-1-ylacetyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-pyrrolidin-1-ylacetyl)amino]benzoate
PubChem CID558416
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Namemethyl 4-[(2-pyrrolidin-1-ylacetyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN2CCCC2)cc1
InChIInChI=1S/C14H18N2O3/c1-19-14(18)11-4-6-12(7-5-11)15-13(17)10-16-8-2-3-9-16/h4-7H,2-3,8-10H2,1H3,(H,15,17)
InChIKeyKTWAAVQGZWBOHQ-UHFFFAOYSA-N
XLogP1.51
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(2-piperidin-1-ylacetyl)amino]benzoate
CID 566860
methyl 4-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]benzoate
CID 9068811
2-pyrrolidin-1-yl-N-[4-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenoxy]phenyl]acetamide
CID 647483
N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]propanamide
CID 54814408
methyl 4-[[2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]acetyl]amino]benzoate
CID 60511148
N-[4-(2-ethoxyacetyl)phenyl]-2-pyrrolidin-1-ylacetamide
CID 9172199
methyl 4-[[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate
CID 8721055
2-(azepan-1-yl)-N-[4-(2-methoxyethoxy)phenyl]acetamide
CID 54814562
2,2-dimethyl-N-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]propanamide
CID 858395
2-pyrrolidin-1-yl-N-[4-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]sulfanylphenyl]acetamide
CID 53323507
methyl 4-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]benzoate
CID 8760683
N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]-2-methylpropanamide
CID 54814594

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-pyrrolidin-1-ylacetyl)amino]benzoate?
The IUPAC name of methyl 4-[(2-pyrrolidin-1-ylacetyl)amino]benzoate (CID 558416) is methyl 4-[(2-pyrrolidin-1-ylacetyl)amino]benzoate.
What is the SMILES notation for methyl 4-[(2-pyrrolidin-1-ylacetyl)amino]benzoate?
The canonical SMILES for methyl 4-[(2-pyrrolidin-1-ylacetyl)amino]benzoate is COC(=O)c1ccc(NC(=O)CN2CCCC2)cc1.
What is the InChIKey of methyl 4-[(2-pyrrolidin-1-ylacetyl)amino]benzoate?
The InChIKey is KTWAAVQGZWBOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-19-14(18)11-4-6-12(7-5-11)15-13(17)10-16-8-2-3-9-16/h4-7H,2-3,8-10H2,1H3,(H,15,17).
What are the key properties of methyl 4-[(2-pyrrolidin-1-ylacetyl)amino]benzoate?
methyl 4-[(2-pyrrolidin-1-ylacetyl)amino]benzoate has a molecular weight of 262.31 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-pyrrolidin-1-ylacetyl)amino]benzoate is sourced from PubChem (CID 558416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).