(butoxycarbonylamino) 2,2-dimethylpropanoate

C10H19NO4 — CID 174862804

IUPAC(butoxycarbonylamino) 2,2-dimethylpropanoate
SMILESCCCCOC(=O)NOC(=O)C(C)(C)C
InChIInChI=1S/C10H19NO4/c1-5-6-7-14-9(13)11-15-8(12)10(2,3)4/h5-7H2,1-4H3,(H,11,13)
InChIKeyAEBXXYVQASTFMP-UHFFFAOYSA-N
MW217.26 g/mol
LogP2.02
Rot. Bonds3

About (butoxycarbonylamino) 2,2-dimethylpropanoate

(butoxycarbonylamino) 2,2-dimethylpropanoate (PubChem CID 174862804) has the molecular formula C10H19NO4 and a molecular weight of 217.26 g/mol. Its IUPAC name is (butoxycarbonylamino) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(butoxycarbonylamino) 2,2-dimethylpropanoate
PubChem CID174862804
Molecular FormulaC10H19NO4
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC Name(butoxycarbonylamino) 2,2-dimethylpropanoate
SMILESCCCCOC(=O)NOC(=O)C(C)(C)C
InChIInChI=1S/C10H19NO4/c1-5-6-7-14-9(13)11-15-8(12)10(2,3)4/h5-7H2,1-4H3,(H,11,13)
InChIKeyAEBXXYVQASTFMP-UHFFFAOYSA-N
XLogP2.02
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

heptadecyl 2,2-dimethylpropanoate
CID 568514
undecyl 2,2-dimethylpropanoate;hydrochloride
CID 174740380
2-(2-butoxyethoxy)ethyl 2,2-dimethylpropanoate
CID 88970613
butyl 2-iodo-2-methylpropanoate
CID 87865989
butoxycarbonylcarbamic acid
CID 22136826
butyl N-(butoxycarbonylsulfamoyl)carbamate
CID 71414094
butyl N-chlorosulfonylcarbamate
CID 55279204
butyl N-(2-amino-2-oxoethoxy)carbamate
CID 54092623
butyl 2,2,3,3,4,4,4-heptachlorobutanoate
CID 174287153
pentyl N-(pentoxycarbonylamino)carbamate
CID 71445161
butyl 2,2,3,3-tetramethylbutanoate;ethane
CID 144536204
1-O-butyl 3-O-nonyl 2,2-dimethylpropanedioate
CID 91699199

Frequently Asked Questions

What is the IUPAC name of (butoxycarbonylamino) 2,2-dimethylpropanoate?
The IUPAC name of (butoxycarbonylamino) 2,2-dimethylpropanoate (CID 174862804) is (butoxycarbonylamino) 2,2-dimethylpropanoate.
What is the SMILES notation for (butoxycarbonylamino) 2,2-dimethylpropanoate?
The canonical SMILES for (butoxycarbonylamino) 2,2-dimethylpropanoate is CCCCOC(=O)NOC(=O)C(C)(C)C.
What is the InChIKey of (butoxycarbonylamino) 2,2-dimethylpropanoate?
The InChIKey is AEBXXYVQASTFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4/c1-5-6-7-14-9(13)11-15-8(12)10(2,3)4/h5-7H2,1-4H3,(H,11,13).
What are the key properties of (butoxycarbonylamino) 2,2-dimethylpropanoate?
(butoxycarbonylamino) 2,2-dimethylpropanoate has a molecular weight of 217.26 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (butoxycarbonylamino) 2,2-dimethylpropanoate is sourced from PubChem (CID 174862804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).