3-O-tert-butyl 1-O-cyclohexyl 2-aminopropanedioate

C13H23NO4 — CID 174598991

IUPAC3-O-tert-butyl 1-O-cyclohexyl 2-aminopropanedioate
SMILESCC(C)(C)OC(=O)C(N)C(=O)OC1CCCCC1
InChIInChI=1S/C13H23NO4/c1-13(2,3)18-12(16)10(14)11(15)17-9-7-5-4-6-8-9/h9-10H,4-8,14H2,1-3H3
InChIKeyOEJXNAODOHVUBQ-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.53
Rot. Bonds3

About 3-O-tert-butyl 1-O-cyclohexyl 2-aminopropanedioate

3-O-tert-butyl 1-O-cyclohexyl 2-aminopropanedioate (PubChem CID 174598991) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-cyclohexyl 2-aminopropanedioate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-cyclohexyl 2-aminopropanedioate
PubChem CID174598991
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name3-O-tert-butyl 1-O-cyclohexyl 2-aminopropanedioate
SMILESCC(C)(C)OC(=O)C(N)C(=O)OC1CCCCC1
InChIInChI=1S/C13H23NO4/c1-13(2,3)18-12(16)10(14)11(15)17-9-7-5-4-6-8-9/h9-10H,4-8,14H2,1-3H3
InChIKeyOEJXNAODOHVUBQ-UHFFFAOYSA-N
XLogP1.53
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (4-cyclohexyloxycarbonyloxycyclohexyl) carbonate
CID 23066168
1-O-tert-butyl 4-O-cyclohexyl 2-(hydroxymethyl)butanedioate
CID 175248838
cycloheptyl 2-aminopropanoate;hydrochloride
CID 74957485
tert-butyl 2,2-dimethylpropanoate;bis(cyclohexyl 2,2-dimethylpropanoate)
CID 159925265
cyclohexyl 2-aminopropanoate;ethene
CID 144654176
2-O-tert-butyl 1-O-cyclohexyl cyclohexane-1,2-dicarboxylate
CID 54540024
tert-butyl 2-amino-3-cyclohexylpropanoate
CID 20814860
[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]azanium
CID 86325429
cyclopentyl 3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 138108432
cycloheptyl (2R)-2-amino-4-methylpentanoate
CID 78976122
cyclohexyl 2-methyl-2-(2-methylpropanoyloxy)propanoate
CID 155589409
cyclobutyl (2S)-2-aminopropanoate
CID 45086620

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-cyclohexyl 2-aminopropanedioate?
The IUPAC name of 3-O-tert-butyl 1-O-cyclohexyl 2-aminopropanedioate (CID 174598991) is 3-O-tert-butyl 1-O-cyclohexyl 2-aminopropanedioate.
What is the SMILES notation for 3-O-tert-butyl 1-O-cyclohexyl 2-aminopropanedioate?
The canonical SMILES for 3-O-tert-butyl 1-O-cyclohexyl 2-aminopropanedioate is CC(C)(C)OC(=O)C(N)C(=O)OC1CCCCC1.
What is the InChIKey of 3-O-tert-butyl 1-O-cyclohexyl 2-aminopropanedioate?
The InChIKey is OEJXNAODOHVUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-13(2,3)18-12(16)10(14)11(15)17-9-7-5-4-6-8-9/h9-10H,4-8,14H2,1-3H3.
What are the key properties of 3-O-tert-butyl 1-O-cyclohexyl 2-aminopropanedioate?
3-O-tert-butyl 1-O-cyclohexyl 2-aminopropanedioate has a molecular weight of 257.33 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-cyclohexyl 2-aminopropanedioate is sourced from PubChem (CID 174598991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).