butyl 2-(ethoxycarbonylamino)-3,3-dimethylbutanoate

C13H25NO4 — CID 91713763

IUPACbutyl 2-(ethoxycarbonylamino)-3,3-dimethylbutanoate
SMILESCCCCOC(=O)C(NC(=O)OCC)C(C)(C)C
InChIInChI=1S/C13H25NO4/c1-6-8-9-18-11(15)10(13(3,4)5)14-12(16)17-7-2/h10H,6-9H2,1-5H3,(H,14,16)
InChIKeyLSOQFHUQYRWVBI-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.49
Rot. Bonds6

About butyl 2-(ethoxycarbonylamino)-3,3-dimethylbutanoate

butyl 2-(ethoxycarbonylamino)-3,3-dimethylbutanoate (PubChem CID 91713763) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is butyl 2-(ethoxycarbonylamino)-3,3-dimethylbutanoate.

Molecular Properties

Compound Namebutyl 2-(ethoxycarbonylamino)-3,3-dimethylbutanoate
PubChem CID91713763
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Namebutyl 2-(ethoxycarbonylamino)-3,3-dimethylbutanoate
SMILESCCCCOC(=O)C(NC(=O)OCC)C(C)(C)C
InChIInChI=1S/C13H25NO4/c1-6-8-9-18-11(15)10(13(3,4)5)14-12(16)17-7-2/h10H,6-9H2,1-5H3,(H,14,16)
InChIKeyLSOQFHUQYRWVBI-UHFFFAOYSA-N
XLogP2.49
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.49
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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Related Compounds

propyl 3,3-dimethyl-2-(propoxycarbonylamino)butanoate
CID 91702788
tetradecyl 2-(2-methoxyethoxycarbonylamino)-3,3-dimethylbutanoate
CID 91730277
decyl 2-(2-methoxyethoxycarbonylamino)-3,3-dimethylbutanoate
CID 91730274
heptadecyl (2S)-2-(butoxycarbonylamino)propanoate
CID 20837023
hexadecyl 2-(ethoxycarbonylamino)hexanoate
CID 91723079
tetradecyl 2-(ethoxycarbonylamino)pentanoate
CID 91718836
octadecyl 2-(ethoxycarbonylamino)hexanoate
CID 91723081
pentadecyl 2-(ethoxycarbonylamino)hexanoate
CID 91723089
butyl N-(1-aminoethyl)carbamate
CID 87930052
heptadecyl 2-(2,2-dimethylpropoxycarbonylamino)propanoate
CID 91722940
pent-4-enyl N-(2,2-dimethyl-4-oxopentan-3-yl)carbamate
CID 90718050
decyl 2-(ethoxycarbonylamino)-4-methylpentanoate
CID 6424356

Frequently Asked Questions

What is the IUPAC name of butyl 2-(ethoxycarbonylamino)-3,3-dimethylbutanoate?
The IUPAC name of butyl 2-(ethoxycarbonylamino)-3,3-dimethylbutanoate (CID 91713763) is butyl 2-(ethoxycarbonylamino)-3,3-dimethylbutanoate.
What is the SMILES notation for butyl 2-(ethoxycarbonylamino)-3,3-dimethylbutanoate?
The canonical SMILES for butyl 2-(ethoxycarbonylamino)-3,3-dimethylbutanoate is CCCCOC(=O)C(NC(=O)OCC)C(C)(C)C.
What is the InChIKey of butyl 2-(ethoxycarbonylamino)-3,3-dimethylbutanoate?
The InChIKey is LSOQFHUQYRWVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-6-8-9-18-11(15)10(13(3,4)5)14-12(16)17-7-2/h10H,6-9H2,1-5H3,(H,14,16).
What are the key properties of butyl 2-(ethoxycarbonylamino)-3,3-dimethylbutanoate?
butyl 2-(ethoxycarbonylamino)-3,3-dimethylbutanoate has a molecular weight of 259.35 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(ethoxycarbonylamino)-3,3-dimethylbutanoate is sourced from PubChem (CID 91713763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).