tert-butyl 4-(pent-1-ynylamino)butanoate

C13H23NO2 — CID 88530766

IUPACtert-butyl 4-(pent-1-ynylamino)butanoate
SMILESCCCC#CNCCCC(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO2/c1-5-6-7-10-14-11-8-9-12(15)16-13(2,3)4/h14H,5-6,8-9,11H2,1-4H3
InChIKeyDKJIHLXXHGWERQ-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.46
Rot. Bonds5

About tert-butyl 4-(pent-1-ynylamino)butanoate

tert-butyl 4-(pent-1-ynylamino)butanoate (PubChem CID 88530766) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is tert-butyl 4-(pent-1-ynylamino)butanoate.

Molecular Properties

Compound Nametert-butyl 4-(pent-1-ynylamino)butanoate
PubChem CID88530766
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Nametert-butyl 4-(pent-1-ynylamino)butanoate
SMILESCCCC#CNCCCC(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO2/c1-5-6-7-10-14-11-8-9-12(15)16-13(2,3)4/h14H,5-6,8-9,11H2,1-4H3
InChIKeyDKJIHLXXHGWERQ-UHFFFAOYSA-N
XLogP2.46
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(propylamino)butanoate
CID 22329227
ditert-butyl pentanedioate
CID 3016405
tert-butyl octacosanoate
CID 174872722
tert-butyl pentanoate;hydrazine
CID 174371267
tert-butyl 4-(5-hydroxypentylamino)butanoate
CID 176899460
butane;tert-butyl nonanoate
CID 175191905
tert-butyl decanoate;hydrochloride
CID 172828660
tert-butyl decanoate;hydrobromide
CID 172791977
tert-butyl dodecanoate;hydrate
CID 159574999
tert-butyl (5S)-5-hydroxyoctanoate
CID 102278484
tert-butyl 16-hydroxyhexadecanoate
CID 118542708
tert-butyl heptanoate;dimethylphosphane
CID 175245603

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(pent-1-ynylamino)butanoate?
The IUPAC name of tert-butyl 4-(pent-1-ynylamino)butanoate (CID 88530766) is tert-butyl 4-(pent-1-ynylamino)butanoate.
What is the SMILES notation for tert-butyl 4-(pent-1-ynylamino)butanoate?
The canonical SMILES for tert-butyl 4-(pent-1-ynylamino)butanoate is CCCC#CNCCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-(pent-1-ynylamino)butanoate?
The InChIKey is DKJIHLXXHGWERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-5-6-7-10-14-11-8-9-12(15)16-13(2,3)4/h14H,5-6,8-9,11H2,1-4H3.
What are the key properties of tert-butyl 4-(pent-1-ynylamino)butanoate?
tert-butyl 4-(pent-1-ynylamino)butanoate has a molecular weight of 225.33 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(pent-1-ynylamino)butanoate is sourced from PubChem (CID 88530766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).