methyl (2S)-2-(2-methylpropylideneamino)butanoate

C9H17NO2 — CID 166078676

IUPACmethyl (2S)-2-(2-methylpropylideneamino)butanoate
SMILESCC[C@H](/N=C/C(C)C)C(=O)OC
InChIInChI=1S/C9H17NO2/c1-5-8(9(11)12-4)10-6-7(2)3/h6-8H,5H2,1-4H3/b10-6+/t8-/m0/s1
InChIKeyYDNRAJFKAPSMPA-QMEHYBMDSA-N
MW171.24 g/mol
LogP1.66
Rot. Bonds4

About methyl (2S)-2-(2-methylpropylideneamino)butanoate

methyl (2S)-2-(2-methylpropylideneamino)butanoate (PubChem CID 166078676) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is methyl (2S)-2-(2-methylpropylideneamino)butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(2-methylpropylideneamino)butanoate
PubChem CID166078676
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Namemethyl (2S)-2-(2-methylpropylideneamino)butanoate
SMILESCC[C@H](/N=C/C(C)C)C(=O)OC
InChIInChI=1S/C9H17NO2/c1-5-8(9(11)12-4)10-6-7(2)3/h6-8H,5H2,1-4H3/b10-6+/t8-/m0/s1
InChIKeyYDNRAJFKAPSMPA-QMEHYBMDSA-N
XLogP1.66
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2-methylpropylideneamino)butanoate?
The IUPAC name of methyl (2S)-2-(2-methylpropylideneamino)butanoate (CID 166078676) is methyl (2S)-2-(2-methylpropylideneamino)butanoate.
What is the SMILES notation for methyl (2S)-2-(2-methylpropylideneamino)butanoate?
The canonical SMILES for methyl (2S)-2-(2-methylpropylideneamino)butanoate is CC[C@H](/N=C/C(C)C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-(2-methylpropylideneamino)butanoate?
The InChIKey is YDNRAJFKAPSMPA-QMEHYBMDSA-N. The full InChI is InChI=1S/C9H17NO2/c1-5-8(9(11)12-4)10-6-7(2)3/h6-8H,5H2,1-4H3/b10-6+/t8-/m0/s1.
What are the key properties of methyl (2S)-2-(2-methylpropylideneamino)butanoate?
methyl (2S)-2-(2-methylpropylideneamino)butanoate has a molecular weight of 171.24 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2-methylpropylideneamino)butanoate is sourced from PubChem (CID 166078676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).