methyl 3-[acetyl(propan-2-yl)amino]-3-methoxypropanoate

C10H19NO4 — CID 13496250

IUPACmethyl 3-[acetyl(propan-2-yl)amino]-3-methoxypropanoate
SMILESCOC(=O)CC(OC)N(C(C)=O)C(C)C
InChIInChI=1S/C10H19NO4/c1-7(2)11(8(3)12)9(14-4)6-10(13)15-5/h7,9H,6H2,1-5H3
InChIKeyNMBCLOIVVLWAIW-UHFFFAOYSA-N
MW217.26 g/mol
LogP0.78
Rot. Bonds5

About methyl 3-[acetyl(propan-2-yl)amino]-3-methoxypropanoate

methyl 3-[acetyl(propan-2-yl)amino]-3-methoxypropanoate (PubChem CID 13496250) has the molecular formula C10H19NO4 and a molecular weight of 217.26 g/mol. Its IUPAC name is methyl 3-[acetyl(propan-2-yl)amino]-3-methoxypropanoate.

Molecular Properties

Compound Namemethyl 3-[acetyl(propan-2-yl)amino]-3-methoxypropanoate
PubChem CID13496250
Molecular FormulaC10H19NO4
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC Namemethyl 3-[acetyl(propan-2-yl)amino]-3-methoxypropanoate
SMILESCOC(=O)CC(OC)N(C(C)=O)C(C)C
InChIInChI=1S/C10H19NO4/c1-7(2)11(8(3)12)9(14-4)6-10(13)15-5/h7,9H,6H2,1-5H3
InChIKeyNMBCLOIVVLWAIW-UHFFFAOYSA-N
XLogP0.78
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[acetyl(propan-2-yl)amino]-3-methoxypropanoate?
The IUPAC name of methyl 3-[acetyl(propan-2-yl)amino]-3-methoxypropanoate (CID 13496250) is methyl 3-[acetyl(propan-2-yl)amino]-3-methoxypropanoate.
What is the SMILES notation for methyl 3-[acetyl(propan-2-yl)amino]-3-methoxypropanoate?
The canonical SMILES for methyl 3-[acetyl(propan-2-yl)amino]-3-methoxypropanoate is COC(=O)CC(OC)N(C(C)=O)C(C)C.
What is the InChIKey of methyl 3-[acetyl(propan-2-yl)amino]-3-methoxypropanoate?
The InChIKey is NMBCLOIVVLWAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4/c1-7(2)11(8(3)12)9(14-4)6-10(13)15-5/h7,9H,6H2,1-5H3.
What are the key properties of methyl 3-[acetyl(propan-2-yl)amino]-3-methoxypropanoate?
methyl 3-[acetyl(propan-2-yl)amino]-3-methoxypropanoate has a molecular weight of 217.26 g/mol, XLogP of 0.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[acetyl(propan-2-yl)amino]-3-methoxypropanoate is sourced from PubChem (CID 13496250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).