methyl 2-[(4-pyrrolidin-1-ylphenyl)methylamino]propanoate

C15H22N2O2 — CID 60781924

IUPACmethyl 2-[(4-pyrrolidin-1-ylphenyl)methylamino]propanoate
SMILESCOC(=O)C(C)NCc1ccc(N2CCCC2)cc1
InChIInChI=1S/C15H22N2O2/c1-12(15(18)19-2)16-11-13-5-7-14(8-6-13)17-9-3-4-10-17/h5-8,12,16H,3-4,9-11H2,1-2H3
InChIKeyZPCJYLOCXCRWON-UHFFFAOYSA-N
MW262.35 g/mol
LogP1.94
Rot. Bonds5

About methyl 2-[(4-pyrrolidin-1-ylphenyl)methylamino]propanoate

methyl 2-[(4-pyrrolidin-1-ylphenyl)methylamino]propanoate (PubChem CID 60781924) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is methyl 2-[(4-pyrrolidin-1-ylphenyl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(4-pyrrolidin-1-ylphenyl)methylamino]propanoate
PubChem CID60781924
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Namemethyl 2-[(4-pyrrolidin-1-ylphenyl)methylamino]propanoate
SMILESCOC(=O)C(C)NCc1ccc(N2CCCC2)cc1
InChIInChI=1S/C15H22N2O2/c1-12(15(18)19-2)16-11-13-5-7-14(8-6-13)17-9-3-4-10-17/h5-8,12,16H,3-4,9-11H2,1-2H3
InChIKeyZPCJYLOCXCRWON-UHFFFAOYSA-N
XLogP1.94
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-2-[(4-pyrrolidin-1-ylphenyl)methylamino]propanamide
CID 43778128
N-[(4-piperidin-1-ylphenyl)methyl]propan-2-amine
CID 7060595
methyl 2-[(4-methylphenyl)methylamino]propanoate
CID 19362169
(2S)-2-[(3,4-dimethoxyphenyl)methylamino]-N-(4-piperidin-1-ylphenyl)propanamide
CID 41236259
methyl 2-[(4-methoxyphenyl)methylamino]propanoate
CID 60780821
1-[(4-piperidin-1-ylphenyl)methyl]-3-propan-2-ylurea
CID 47278796
3-methyl-2-[(4-piperidin-1-ylphenyl)methylamino]butan-1-ol
CID 79254755
ethane;methyl 2-(benzylamino)propanoate
CID 91349755
methyl 2-[(4-propan-2-yloxyphenyl)methylamino]propanoate
CID 60781966
methyl (2S)-2-(pyridin-4-ylmethylamino)propanoate
CID 43230288
methyl 2-methyl-3-(4-pyrrolidin-1-ylanilino)propanoate
CID 63179747
N-propan-2-yl-3-(4-pyrrolidin-1-ylphenyl)propanamide
CID 110647246

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-pyrrolidin-1-ylphenyl)methylamino]propanoate?
The IUPAC name of methyl 2-[(4-pyrrolidin-1-ylphenyl)methylamino]propanoate (CID 60781924) is methyl 2-[(4-pyrrolidin-1-ylphenyl)methylamino]propanoate.
What is the SMILES notation for methyl 2-[(4-pyrrolidin-1-ylphenyl)methylamino]propanoate?
The canonical SMILES for methyl 2-[(4-pyrrolidin-1-ylphenyl)methylamino]propanoate is COC(=O)C(C)NCc1ccc(N2CCCC2)cc1.
What is the InChIKey of methyl 2-[(4-pyrrolidin-1-ylphenyl)methylamino]propanoate?
The InChIKey is ZPCJYLOCXCRWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-12(15(18)19-2)16-11-13-5-7-14(8-6-13)17-9-3-4-10-17/h5-8,12,16H,3-4,9-11H2,1-2H3.
What are the key properties of methyl 2-[(4-pyrrolidin-1-ylphenyl)methylamino]propanoate?
methyl 2-[(4-pyrrolidin-1-ylphenyl)methylamino]propanoate has a molecular weight of 262.35 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-pyrrolidin-1-ylphenyl)methylamino]propanoate is sourced from PubChem (CID 60781924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).