methyl 3-[(4-cyanophenyl)methyl-(oxolan-2-ylmethyl)amino]propanoate

C17H22N2O3 — CID 56790959

IUPACmethyl 3-[(4-cyanophenyl)methyl-(oxolan-2-ylmethyl)amino]propanoate
SMILESCOC(=O)CCN(Cc1ccc(C#N)cc1)CC1CCCO1
InChIInChI=1S/C17H22N2O3/c1-21-17(20)8-9-19(13-16-3-2-10-22-16)12-15-6-4-14(11-18)5-7-15/h4-7,16H,2-3,8-10,12-13H2,1H3
InChIKeyPMYSQYQQXZNBQF-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.10
Rot. Bonds7

About methyl 3-[(4-cyanophenyl)methyl-(oxolan-2-ylmethyl)amino]propanoate

methyl 3-[(4-cyanophenyl)methyl-(oxolan-2-ylmethyl)amino]propanoate (PubChem CID 56790959) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is methyl 3-[(4-cyanophenyl)methyl-(oxolan-2-ylmethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4-cyanophenyl)methyl-(oxolan-2-ylmethyl)amino]propanoate
PubChem CID56790959
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Namemethyl 3-[(4-cyanophenyl)methyl-(oxolan-2-ylmethyl)amino]propanoate
SMILESCOC(=O)CCN(Cc1ccc(C#N)cc1)CC1CCCO1
InChIInChI=1S/C17H22N2O3/c1-21-17(20)8-9-19(13-16-3-2-10-22-16)12-15-6-4-14(11-18)5-7-15/h4-7,16H,2-3,8-10,12-13H2,1H3
InChIKeyPMYSQYQQXZNBQF-UHFFFAOYSA-N
XLogP2.10
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[[(4-cyanophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]benzoate
CID 23964815
methyl 3-[(4-cyano-2-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]propanoate
CID 96549673
methyl 3-[1,2-oxazol-4-ylmethyl(oxolan-2-ylmethyl)amino]propanoate
CID 115536624
methyl 3-[(3-methyl-1,2-oxazol-5-yl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]propanoate
CID 95628109
methyl 3-[(2-fluorophenyl)methyl-(oxolan-2-ylmethyl)amino]propanoate
CID 78964080
methyl 3-[1,2,4-oxadiazol-5-ylmethyl(oxolan-2-ylmethyl)amino]propanoate
CID 115536612
methyl 3-[(3-cyano-3-methylbutyl)-(oxolan-2-ylmethyl)amino]propanoate
CID 115536638
4-[[(3-iodophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]benzonitrile
CID 23961393
methyl 3-[[1-(cyanomethyl)cyclopropyl]methyl-(oxolan-2-ylmethyl)amino]propanoate
CID 115536657
methyl 3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl-(oxolan-2-ylmethyl)amino]propanoate
CID 78964095
methyl 3-[3-methylbut-2-enyl(oxolan-2-ylmethyl)amino]propanoate
CID 78964303
methyl 3-[3-methylbut-3-enyl(oxolan-2-ylmethyl)amino]propanoate
CID 114448994

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-cyanophenyl)methyl-(oxolan-2-ylmethyl)amino]propanoate?
The IUPAC name of methyl 3-[(4-cyanophenyl)methyl-(oxolan-2-ylmethyl)amino]propanoate (CID 56790959) is methyl 3-[(4-cyanophenyl)methyl-(oxolan-2-ylmethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[(4-cyanophenyl)methyl-(oxolan-2-ylmethyl)amino]propanoate?
The canonical SMILES for methyl 3-[(4-cyanophenyl)methyl-(oxolan-2-ylmethyl)amino]propanoate is COC(=O)CCN(Cc1ccc(C#N)cc1)CC1CCCO1.
What is the InChIKey of methyl 3-[(4-cyanophenyl)methyl-(oxolan-2-ylmethyl)amino]propanoate?
The InChIKey is PMYSQYQQXZNBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-21-17(20)8-9-19(13-16-3-2-10-22-16)12-15-6-4-14(11-18)5-7-15/h4-7,16H,2-3,8-10,12-13H2,1H3.
What are the key properties of methyl 3-[(4-cyanophenyl)methyl-(oxolan-2-ylmethyl)amino]propanoate?
methyl 3-[(4-cyanophenyl)methyl-(oxolan-2-ylmethyl)amino]propanoate has a molecular weight of 302.37 g/mol, XLogP of 2.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-cyanophenyl)methyl-(oxolan-2-ylmethyl)amino]propanoate is sourced from PubChem (CID 56790959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).