methyl 2-acetamido-3-[2-(cyclopenten-1-yl)ethylamino]propanoate

C13H22N2O3 — CID 106178026

IUPACmethyl 2-acetamido-3-[2-(cyclopenten-1-yl)ethylamino]propanoate
SMILESCOC(=O)C(CNCCC1=CCCC1)NC(C)=O
InChIInChI=1S/C13H22N2O3/c1-10(16)15-12(13(17)18-2)9-14-8-7-11-5-3-4-6-11/h5,12,14H,3-4,6-9H2,1-2H3,(H,15,16)
InChIKeyLXRJQYNYKJDWDO-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.75
Rot. Bonds7

About methyl 2-acetamido-3-[2-(cyclopenten-1-yl)ethylamino]propanoate

methyl 2-acetamido-3-[2-(cyclopenten-1-yl)ethylamino]propanoate (PubChem CID 106178026) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is methyl 2-acetamido-3-[2-(cyclopenten-1-yl)ethylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-[2-(cyclopenten-1-yl)ethylamino]propanoate
PubChem CID106178026
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Namemethyl 2-acetamido-3-[2-(cyclopenten-1-yl)ethylamino]propanoate
SMILESCOC(=O)C(CNCCC1=CCCC1)NC(C)=O
InChIInChI=1S/C13H22N2O3/c1-10(16)15-12(13(17)18-2)9-14-8-7-11-5-3-4-6-11/h5,12,14H,3-4,6-9H2,1-2H3,(H,15,16)
InChIKeyLXRJQYNYKJDWDO-UHFFFAOYSA-N
XLogP0.75
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 88902869
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CID 142841121
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CID 11806818
CID 11806818
CID 43466809
CID 43466809
CID 55024598
CID 55024598
CID 55028716
CID 55028716
CID 60611399
CID 60611399
CID 60676898
CID 60676898
CID 60695020
CID 60695020
CID 60971203
CID 60971203
CID 61518354
CID 61518354
CID 61671240
CID 61671240

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-[2-(cyclopenten-1-yl)ethylamino]propanoate?
The IUPAC name of methyl 2-acetamido-3-[2-(cyclopenten-1-yl)ethylamino]propanoate (CID 106178026) is methyl 2-acetamido-3-[2-(cyclopenten-1-yl)ethylamino]propanoate.
What is the SMILES notation for methyl 2-acetamido-3-[2-(cyclopenten-1-yl)ethylamino]propanoate?
The canonical SMILES for methyl 2-acetamido-3-[2-(cyclopenten-1-yl)ethylamino]propanoate is COC(=O)C(CNCCC1=CCCC1)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-[2-(cyclopenten-1-yl)ethylamino]propanoate?
The InChIKey is LXRJQYNYKJDWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-10(16)15-12(13(17)18-2)9-14-8-7-11-5-3-4-6-11/h5,12,14H,3-4,6-9H2,1-2H3,(H,15,16).
What are the key properties of methyl 2-acetamido-3-[2-(cyclopenten-1-yl)ethylamino]propanoate?
methyl 2-acetamido-3-[2-(cyclopenten-1-yl)ethylamino]propanoate has a molecular weight of 254.33 g/mol, XLogP of 0.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-[2-(cyclopenten-1-yl)ethylamino]propanoate is sourced from PubChem (CID 106178026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).