tert-butyl 4-amino-4-cyclobutylbut-2-ynoate

C12H19NO2 — CID 165466552

IUPACtert-butyl 4-amino-4-cyclobutylbut-2-ynoate
SMILESCC(C)(C)OC(=O)C#CC(N)C1CCC1
InChIInChI=1S/C12H19NO2/c1-12(2,3)15-11(14)8-7-10(13)9-5-4-6-9/h9-10H,4-6,13H2,1-3H3
InChIKeyIQOMWXQKRCQSON-UHFFFAOYSA-N
MW209.29 g/mol
LogP1.46
Rot. Bonds1

About tert-butyl 4-amino-4-cyclobutylbut-2-ynoate

tert-butyl 4-amino-4-cyclobutylbut-2-ynoate (PubChem CID 165466552) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is tert-butyl 4-amino-4-cyclobutylbut-2-ynoate.

Molecular Properties

Compound Nametert-butyl 4-amino-4-cyclobutylbut-2-ynoate
PubChem CID165466552
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Nametert-butyl 4-amino-4-cyclobutylbut-2-ynoate
SMILESCC(C)(C)OC(=O)C#CC(N)C1CCC1
InChIInChI=1S/C12H19NO2/c1-12(2,3)15-11(14)8-7-10(13)9-5-4-6-9/h9-10H,4-6,13H2,1-3H3
InChIKeyIQOMWXQKRCQSON-UHFFFAOYSA-N
XLogP1.46
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl but-2-ynedioate
CID 545317
tert-butyl 2-cyclopentylpropanoate
CID 142496420
tert-butyl 4-cyclopropyl-4-methylpent-2-ynoate
CID 165462615
tert-butyl 3-[(R)-amino(cyclobutyl)methyl]azetidine-1-carboxylate
CID 124665922
tert-butyl (2S)-2-amino-2-[(3R)-piperidin-1-ium-3-yl]acetate
CID 86307986
3-cyclobutyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 77230180
2-[amino(cyclopentyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 174534601
tert-butyl 4,4-dimethylpent-2-ynoate
CID 12840210
tert-butyl N-[(1S)-1-cyclobutyl-2-oxoethyl]carbamate
CID 137364869
tert-butyl 3-pyrrolidin-2-ylprop-2-ynoate
CID 165462524
tert-butyl 2-(3-aminocyclohexyl)propanoate
CID 163419841
tert-butyl (2S)-2-(cyclobutylamino)propanoate
CID 57051933

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-4-cyclobutylbut-2-ynoate?
The IUPAC name of tert-butyl 4-amino-4-cyclobutylbut-2-ynoate (CID 165466552) is tert-butyl 4-amino-4-cyclobutylbut-2-ynoate.
What is the SMILES notation for tert-butyl 4-amino-4-cyclobutylbut-2-ynoate?
The canonical SMILES for tert-butyl 4-amino-4-cyclobutylbut-2-ynoate is CC(C)(C)OC(=O)C#CC(N)C1CCC1.
What is the InChIKey of tert-butyl 4-amino-4-cyclobutylbut-2-ynoate?
The InChIKey is IQOMWXQKRCQSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-12(2,3)15-11(14)8-7-10(13)9-5-4-6-9/h9-10H,4-6,13H2,1-3H3.
What are the key properties of tert-butyl 4-amino-4-cyclobutylbut-2-ynoate?
tert-butyl 4-amino-4-cyclobutylbut-2-ynoate has a molecular weight of 209.29 g/mol, XLogP of 1.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-amino-4-cyclobutylbut-2-ynoate is sourced from PubChem (CID 165466552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).