methyl 4-methyl-2-[prop-2-enyl(prop-2-ynyl)amino]pentanoate

C13H21NO2 — CID 135083802

IUPACmethyl 4-methyl-2-[prop-2-enyl(prop-2-ynyl)amino]pentanoate
SMILESC#CCN(CC=C)C(CC(C)C)C(=O)OC
InChIInChI=1S/C13H21NO2/c1-6-8-14(9-7-2)12(10-11(3)4)13(15)16-5/h1,7,11-12H,2,8-10H2,3-5H3
InChIKeyBBKHSMXIOHXGCW-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.70
Rot. Bonds7

About methyl 4-methyl-2-[prop-2-enyl(prop-2-ynyl)amino]pentanoate

methyl 4-methyl-2-[prop-2-enyl(prop-2-ynyl)amino]pentanoate (PubChem CID 135083802) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is methyl 4-methyl-2-[prop-2-enyl(prop-2-ynyl)amino]pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[prop-2-enyl(prop-2-ynyl)amino]pentanoate
PubChem CID135083802
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Namemethyl 4-methyl-2-[prop-2-enyl(prop-2-ynyl)amino]pentanoate
SMILESC#CCN(CC=C)C(CC(C)C)C(=O)OC
InChIInChI=1S/C13H21NO2/c1-6-8-14(9-7-2)12(10-11(3)4)13(15)16-5/h1,7,11-12H,2,8-10H2,3-5H3
InChIKeyBBKHSMXIOHXGCW-UHFFFAOYSA-N
XLogP1.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[prop-2-enyl(prop-2-ynyl)amino]pentanoate?
The IUPAC name of methyl 4-methyl-2-[prop-2-enyl(prop-2-ynyl)amino]pentanoate (CID 135083802) is methyl 4-methyl-2-[prop-2-enyl(prop-2-ynyl)amino]pentanoate.
What is the SMILES notation for methyl 4-methyl-2-[prop-2-enyl(prop-2-ynyl)amino]pentanoate?
The canonical SMILES for methyl 4-methyl-2-[prop-2-enyl(prop-2-ynyl)amino]pentanoate is C#CCN(CC=C)C(CC(C)C)C(=O)OC.
What is the InChIKey of methyl 4-methyl-2-[prop-2-enyl(prop-2-ynyl)amino]pentanoate?
The InChIKey is BBKHSMXIOHXGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-6-8-14(9-7-2)12(10-11(3)4)13(15)16-5/h1,7,11-12H,2,8-10H2,3-5H3.
What are the key properties of methyl 4-methyl-2-[prop-2-enyl(prop-2-ynyl)amino]pentanoate?
methyl 4-methyl-2-[prop-2-enyl(prop-2-ynyl)amino]pentanoate has a molecular weight of 223.32 g/mol, XLogP of 1.70, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[prop-2-enyl(prop-2-ynyl)amino]pentanoate is sourced from PubChem (CID 135083802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).