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1-(3-cyanophenyl)propyl (2S)-2-(methylamino)propanoate

C14H18N2O2 — CID 142791612

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-(3-cyanophenyl)propyl (2S)-2-(methylamino)propanoate
SMILESCCC(OC(=O)[C@H](C)NC)c1cccc(C#N)c1
InChIInChI=1S/C14H18N2O2/c1-4-13(18-14(17)10(2)16-3)12-7-5-6-11(8-12)9-15/h5-8,10,13,16H,4H2,1-3H3/t10-,13?/m0/s1
InChIKeyJONGWEBTQGKUOF-NKUHCKNESA-N
MW246.31 g/mol
LogP2.16
Rot. Bonds5

About 1-(3-cyanophenyl)propyl (2S)-2-(methylamino)propanoate

1-(3-cyanophenyl)propyl (2S)-2-(methylamino)propanoate (PubChem CID 142791612) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-(3-cyanophenyl)propyl (2S)-2-(methylamino)propanoate.

Molecular Properties

Compound Name1-(3-cyanophenyl)propyl (2S)-2-(methylamino)propanoate
PubChem CID142791612
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name1-(3-cyanophenyl)propyl (2S)-2-(methylamino)propanoate
SMILESCCC(OC(=O)[C@H](C)NC)c1cccc(C#N)c1
InChIInChI=1S/C14H18N2O2/c1-4-13(18-14(17)10(2)16-3)12-7-5-6-11(8-12)9-15/h5-8,10,13,16H,4H2,1-3H3/t10-,13?/m0/s1
InChIKeyJONGWEBTQGKUOF-NKUHCKNESA-N
XLogP2.16
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)propyl (2S)-2-(methylamino)propanoate?
The IUPAC name of 1-(3-cyanophenyl)propyl (2S)-2-(methylamino)propanoate (CID 142791612) is 1-(3-cyanophenyl)propyl (2S)-2-(methylamino)propanoate.
What is the SMILES notation for 1-(3-cyanophenyl)propyl (2S)-2-(methylamino)propanoate?
The canonical SMILES for 1-(3-cyanophenyl)propyl (2S)-2-(methylamino)propanoate is CCC(OC(=O)[C@H](C)NC)c1cccc(C#N)c1.
What is the InChIKey of 1-(3-cyanophenyl)propyl (2S)-2-(methylamino)propanoate?
The InChIKey is JONGWEBTQGKUOF-NKUHCKNESA-N. The full InChI is InChI=1S/C14H18N2O2/c1-4-13(18-14(17)10(2)16-3)12-7-5-6-11(8-12)9-15/h5-8,10,13,16H,4H2,1-3H3/t10-,13?/m0/s1.
What are the key properties of 1-(3-cyanophenyl)propyl (2S)-2-(methylamino)propanoate?
1-(3-cyanophenyl)propyl (2S)-2-(methylamino)propanoate has a molecular weight of 246.31 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)propyl (2S)-2-(methylamino)propanoate is sourced from PubChem (CID 142791612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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