methyl 2-methyl-2-[[(2E)-2-[(5S)-5-methylpyrrolidin-2-ylidene]acetyl]amino]propanoate

C12H20N2O3 — CID 167508983

IUPACmethyl 2-methyl-2-[[(2E)-2-[(5S)-5-methylpyrrolidin-2-ylidene]acetyl]amino]propanoate
SMILESCOC(=O)C(C)(C)NC(=O)/C=C1\CC[C@H](C)N1
InChIInChI=1S/C12H20N2O3/c1-8-5-6-9(13-8)7-10(15)14-12(2,3)11(16)17-4/h7-8,13H,5-6H2,1-4H3,(H,14,15)/b9-7+/t8-/m0/s1
InChIKeyPJDPAMSHSLZKJK-INTFFVIUSA-N
MW240.30 g/mol
LogP0.71
Rot. Bonds3

About methyl 2-methyl-2-[[(2E)-2-[(5S)-5-methylpyrrolidin-2-ylidene]acetyl]amino]propanoate

methyl 2-methyl-2-[[(2E)-2-[(5S)-5-methylpyrrolidin-2-ylidene]acetyl]amino]propanoate (PubChem CID 167508983) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is methyl 2-methyl-2-[[(2E)-2-[(5S)-5-methylpyrrolidin-2-ylidene]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-[[(2E)-2-[(5S)-5-methylpyrrolidin-2-ylidene]acetyl]amino]propanoate
PubChem CID167508983
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Namemethyl 2-methyl-2-[[(2E)-2-[(5S)-5-methylpyrrolidin-2-ylidene]acetyl]amino]propanoate
SMILESCOC(=O)C(C)(C)NC(=O)/C=C1\CC[C@H](C)N1
InChIInChI=1S/C12H20N2O3/c1-8-5-6-9(13-8)7-10(15)14-12(2,3)11(16)17-4/h7-8,13H,5-6H2,1-4H3,(H,14,15)/b9-7+/t8-/m0/s1
InChIKeyPJDPAMSHSLZKJK-INTFFVIUSA-N
XLogP0.71
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-[[(2E)-2-[(5S)-5-methylpyrrolidin-2-ylidene]acetyl]amino]propanoate?
The IUPAC name of methyl 2-methyl-2-[[(2E)-2-[(5S)-5-methylpyrrolidin-2-ylidene]acetyl]amino]propanoate (CID 167508983) is methyl 2-methyl-2-[[(2E)-2-[(5S)-5-methylpyrrolidin-2-ylidene]acetyl]amino]propanoate.
What is the SMILES notation for methyl 2-methyl-2-[[(2E)-2-[(5S)-5-methylpyrrolidin-2-ylidene]acetyl]amino]propanoate?
The canonical SMILES for methyl 2-methyl-2-[[(2E)-2-[(5S)-5-methylpyrrolidin-2-ylidene]acetyl]amino]propanoate is COC(=O)C(C)(C)NC(=O)/C=C1\CC[C@H](C)N1.
What is the InChIKey of methyl 2-methyl-2-[[(2E)-2-[(5S)-5-methylpyrrolidin-2-ylidene]acetyl]amino]propanoate?
The InChIKey is PJDPAMSHSLZKJK-INTFFVIUSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-8-5-6-9(13-8)7-10(15)14-12(2,3)11(16)17-4/h7-8,13H,5-6H2,1-4H3,(H,14,15)/b9-7+/t8-/m0/s1.
What are the key properties of methyl 2-methyl-2-[[(2E)-2-[(5S)-5-methylpyrrolidin-2-ylidene]acetyl]amino]propanoate?
methyl 2-methyl-2-[[(2E)-2-[(5S)-5-methylpyrrolidin-2-ylidene]acetyl]amino]propanoate has a molecular weight of 240.30 g/mol, XLogP of 0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-[[(2E)-2-[(5S)-5-methylpyrrolidin-2-ylidene]acetyl]amino]propanoate is sourced from PubChem (CID 167508983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).