ethyl (3S)-3-(benzylamino)butanoate

C13H19NO2 — CID 36689912

IUPACethyl (3S)-3-(benzylamino)butanoate
SMILESCCOC(=O)C[C@H](C)NCc1ccccc1
InChIInChI=1S/C13H19NO2/c1-3-16-13(15)9-11(2)14-10-12-7-5-4-6-8-12/h4-8,11,14H,3,9-10H2,1-2H3/t11-/m0/s1
InChIKeyJENQQNDKUFOZAO-NSHDSACASA-N
MW221.30 g/mol
LogP2.12
Rot. Bonds6

About ethyl (3S)-3-(benzylamino)butanoate

ethyl (3S)-3-(benzylamino)butanoate (PubChem CID 36689912) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is ethyl (3S)-3-(benzylamino)butanoate.

Molecular Properties

Compound Nameethyl (3S)-3-(benzylamino)butanoate
PubChem CID36689912
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Nameethyl (3S)-3-(benzylamino)butanoate
SMILESCCOC(=O)C[C@H](C)NCc1ccccc1
InChIInChI=1S/C13H19NO2/c1-3-16-13(15)9-11(2)14-10-12-7-5-4-6-8-12/h4-8,11,14H,3,9-10H2,1-2H3/t11-/m0/s1
InChIKeyJENQQNDKUFOZAO-NSHDSACASA-N
XLogP2.12
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(benzylamino)butanoate?
The IUPAC name of ethyl (3S)-3-(benzylamino)butanoate (CID 36689912) is ethyl (3S)-3-(benzylamino)butanoate.
What is the SMILES notation for ethyl (3S)-3-(benzylamino)butanoate?
The canonical SMILES for ethyl (3S)-3-(benzylamino)butanoate is CCOC(=O)C[C@H](C)NCc1ccccc1.
What is the InChIKey of ethyl (3S)-3-(benzylamino)butanoate?
The InChIKey is JENQQNDKUFOZAO-NSHDSACASA-N. The full InChI is InChI=1S/C13H19NO2/c1-3-16-13(15)9-11(2)14-10-12-7-5-4-6-8-12/h4-8,11,14H,3,9-10H2,1-2H3/t11-/m0/s1.
What are the key properties of ethyl (3S)-3-(benzylamino)butanoate?
ethyl (3S)-3-(benzylamino)butanoate has a molecular weight of 221.30 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(benzylamino)butanoate is sourced from PubChem (CID 36689912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).