methyl 2-[[(E,3S)-hept-4-en-3-yl]amino]acetate

C10H19NO2 — CID 154721242

IUPACmethyl 2-[[(E,3S)-hept-4-en-3-yl]amino]acetate
SMILESCC/C=C/[C@H](CC)NCC(=O)OC
InChIInChI=1S/C10H19NO2/c1-4-6-7-9(5-2)11-8-10(12)13-3/h6-7,9,11H,4-5,8H2,1-3H3/b7-6+/t9-/m0/s1
InChIKeyRZHKDKRBBOMEGK-UCUJLANTSA-N
MW185.27 g/mol
LogP1.49
Rot. Bonds6

About methyl 2-[[(E,3S)-hept-4-en-3-yl]amino]acetate

methyl 2-[[(E,3S)-hept-4-en-3-yl]amino]acetate (PubChem CID 154721242) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is methyl 2-[[(E,3S)-hept-4-en-3-yl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(E,3S)-hept-4-en-3-yl]amino]acetate
PubChem CID154721242
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Namemethyl 2-[[(E,3S)-hept-4-en-3-yl]amino]acetate
SMILESCC/C=C/[C@H](CC)NCC(=O)OC
InChIInChI=1S/C10H19NO2/c1-4-6-7-9(5-2)11-8-10(12)13-3/h6-7,9,11H,4-5,8H2,1-3H3/b7-6+/t9-/m0/s1
InChIKeyRZHKDKRBBOMEGK-UCUJLANTSA-N
XLogP1.49
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E,3S)-hept-4-en-3-yl]amino]acetate?
The IUPAC name of methyl 2-[[(E,3S)-hept-4-en-3-yl]amino]acetate (CID 154721242) is methyl 2-[[(E,3S)-hept-4-en-3-yl]amino]acetate.
What is the SMILES notation for methyl 2-[[(E,3S)-hept-4-en-3-yl]amino]acetate?
The canonical SMILES for methyl 2-[[(E,3S)-hept-4-en-3-yl]amino]acetate is CC/C=C/[C@H](CC)NCC(=O)OC.
What is the InChIKey of methyl 2-[[(E,3S)-hept-4-en-3-yl]amino]acetate?
The InChIKey is RZHKDKRBBOMEGK-UCUJLANTSA-N. The full InChI is InChI=1S/C10H19NO2/c1-4-6-7-9(5-2)11-8-10(12)13-3/h6-7,9,11H,4-5,8H2,1-3H3/b7-6+/t9-/m0/s1.
What are the key properties of methyl 2-[[(E,3S)-hept-4-en-3-yl]amino]acetate?
methyl 2-[[(E,3S)-hept-4-en-3-yl]amino]acetate has a molecular weight of 185.27 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E,3S)-hept-4-en-3-yl]amino]acetate is sourced from PubChem (CID 154721242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).