2-(methoxycarbonylamino)ethyl 2,2-dimethylbutanoate

C10H19NO4 — CID 21335552

IUPAC2-(methoxycarbonylamino)ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCNC(=O)OC
InChIInChI=1S/C10H19NO4/c1-5-10(2,3)8(12)15-7-6-11-9(13)14-4/h5-7H2,1-4H3,(H,11,13)
InChIKeyRSALKHNYMHQUCN-UHFFFAOYSA-N
MW217.26 g/mol
LogP1.32
Rot. Bonds5

About 2-(methoxycarbonylamino)ethyl 2,2-dimethylbutanoate

2-(methoxycarbonylamino)ethyl 2,2-dimethylbutanoate (PubChem CID 21335552) has the molecular formula C10H19NO4 and a molecular weight of 217.26 g/mol. Its IUPAC name is 2-(methoxycarbonylamino)ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-(methoxycarbonylamino)ethyl 2,2-dimethylbutanoate
PubChem CID21335552
Molecular FormulaC10H19NO4
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC Name2-(methoxycarbonylamino)ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCNC(=O)OC
InChIInChI=1S/C10H19NO4/c1-5-10(2,3)8(12)15-7-6-11-9(13)14-4/h5-7H2,1-4H3,(H,11,13)
InChIKeyRSALKHNYMHQUCN-UHFFFAOYSA-N
XLogP1.32
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(methoxycarbonylamino)ethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-(methoxycarbonylamino)ethyl 2,2-dimethylbutanoate (CID 21335552) is 2-(methoxycarbonylamino)ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-(methoxycarbonylamino)ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-(methoxycarbonylamino)ethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCNC(=O)OC.
What is the InChIKey of 2-(methoxycarbonylamino)ethyl 2,2-dimethylbutanoate?
The InChIKey is RSALKHNYMHQUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4/c1-5-10(2,3)8(12)15-7-6-11-9(13)14-4/h5-7H2,1-4H3,(H,11,13).
What are the key properties of 2-(methoxycarbonylamino)ethyl 2,2-dimethylbutanoate?
2-(methoxycarbonylamino)ethyl 2,2-dimethylbutanoate has a molecular weight of 217.26 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxycarbonylamino)ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 21335552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).