ethyl (2S)-2-[(4-cyanophenyl)methyl-methylamino]propanoate

C14H18N2O2 — CID 129369530

IUPACethyl (2S)-2-[(4-cyanophenyl)methyl-methylamino]propanoate
SMILESCCOC(=O)[C@H](C)N(C)Cc1ccc(C#N)cc1
InChIInChI=1S/C14H18N2O2/c1-4-18-14(17)11(2)16(3)10-13-7-5-12(9-15)6-8-13/h5-8,11H,4,10H2,1-3H3/t11-/m0/s1
InChIKeyNIVLEIKPUPXHQP-NSHDSACASA-N
MW246.31 g/mol
LogP1.94
Rot. Bonds5

About ethyl (2S)-2-[(4-cyanophenyl)methyl-methylamino]propanoate

ethyl (2S)-2-[(4-cyanophenyl)methyl-methylamino]propanoate (PubChem CID 129369530) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is ethyl (2S)-2-[(4-cyanophenyl)methyl-methylamino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(4-cyanophenyl)methyl-methylamino]propanoate
PubChem CID129369530
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Nameethyl (2S)-2-[(4-cyanophenyl)methyl-methylamino]propanoate
SMILESCCOC(=O)[C@H](C)N(C)Cc1ccc(C#N)cc1
InChIInChI=1S/C14H18N2O2/c1-4-18-14(17)11(2)16(3)10-13-7-5-12(9-15)6-8-13/h5-8,11H,4,10H2,1-3H3/t11-/m0/s1
InChIKeyNIVLEIKPUPXHQP-NSHDSACASA-N
XLogP1.94
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 5060109
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CID 3244987
Benzyl(2-ethoxy-2-oxoethyl)dimethylazanium
CID 3616440
Ethyl 2-(dibenzylamino)acetate
CID 3553452
2-(Acetyloxy)-N-benzyl-N,N-dimethylethan-1-aminium bromide
CID 36079
Ethyl 2-(((4-methylphenyl)methyl)amino)acetate hydrochloride
CID 24195402
Ethyl 2-[benzyl(2-cyanoethyl)amino]acetate
CID 11334085
Ethyl 2-[benzyl(2-oxopropyl)amino]acetate
CID 11459339
Ethyl 1-benzyl-3-methylaziridine-2-carboxylate
CID 44405739
Ethyl 2-{[(4-methylphenyl)methyl]amino}acetate
CID 426159
(R)-Ethyl 2-(N-(1-phenylethyl)formamido)acetate
CID 12408729

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(4-cyanophenyl)methyl-methylamino]propanoate?
The IUPAC name of ethyl (2S)-2-[(4-cyanophenyl)methyl-methylamino]propanoate (CID 129369530) is ethyl (2S)-2-[(4-cyanophenyl)methyl-methylamino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[(4-cyanophenyl)methyl-methylamino]propanoate?
The canonical SMILES for ethyl (2S)-2-[(4-cyanophenyl)methyl-methylamino]propanoate is CCOC(=O)[C@H](C)N(C)Cc1ccc(C#N)cc1.
What is the InChIKey of ethyl (2S)-2-[(4-cyanophenyl)methyl-methylamino]propanoate?
The InChIKey is NIVLEIKPUPXHQP-NSHDSACASA-N. The full InChI is InChI=1S/C14H18N2O2/c1-4-18-14(17)11(2)16(3)10-13-7-5-12(9-15)6-8-13/h5-8,11H,4,10H2,1-3H3/t11-/m0/s1.
What are the key properties of ethyl (2S)-2-[(4-cyanophenyl)methyl-methylamino]propanoate?
ethyl (2S)-2-[(4-cyanophenyl)methyl-methylamino]propanoate has a molecular weight of 246.31 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(4-cyanophenyl)methyl-methylamino]propanoate is sourced from PubChem (CID 129369530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).