butyl 2-(but-3-yn-2-ylamino)acetate

C10H17NO2 — CID 114416491

IUPACbutyl 2-(but-3-yn-2-ylamino)acetate
SMILESC#CC(C)NCC(=O)OCCCC
InChIInChI=1S/C10H17NO2/c1-4-6-7-13-10(12)8-11-9(3)5-2/h2,9,11H,4,6-8H2,1,3H3
InChIKeyQMEMDSPPINGSHC-UHFFFAOYSA-N
MW183.25 g/mol
LogP0.94
Rot. Bonds6

About butyl 2-(but-3-yn-2-ylamino)acetate

butyl 2-(but-3-yn-2-ylamino)acetate (PubChem CID 114416491) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is butyl 2-(but-3-yn-2-ylamino)acetate.

Molecular Properties

Compound Namebutyl 2-(but-3-yn-2-ylamino)acetate
PubChem CID114416491
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Namebutyl 2-(but-3-yn-2-ylamino)acetate
SMILESC#CC(C)NCC(=O)OCCCC
InChIInChI=1S/C10H17NO2/c1-4-6-7-13-10(12)8-11-9(3)5-2/h2,9,11H,4,6-8H2,1,3H3
InChIKeyQMEMDSPPINGSHC-UHFFFAOYSA-N
XLogP0.94
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-(hexan-2-ylamino)acetate
CID 62198750
pentyl 2-(propan-2-ylamino)acetate
CID 61304310
butyl 2-[(1-hydroxy-3-methylbutan-2-yl)amino]acetate
CID 79248871
butyl 2-(carbamoylamino)acetate;prop-2-yn-1-amine
CID 158486467
butyl 2-[[1-(ethylamino)-1-oxopropan-2-yl]amino]acetate
CID 60681488
butyl 2-[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]acetate
CID 113406977
butyl 2-(pent-4-ynylamino)acetate
CID 106221090
butyl 2-(methylamino)acetate;methane
CID 157477406
dibutyl hex-3-ynedioate
CID 87458228
ethane;propyl 2-(propan-2-ylamino)acetate
CID 158517744
butyl 2-[(4-hydroxy-1-methoxybutan-2-yl)amino]acetate
CID 106159517
butyl 2-(2-methylpropoxycarbonylamino)acetate
CID 6422793

Frequently Asked Questions

What is the IUPAC name of butyl 2-(but-3-yn-2-ylamino)acetate?
The IUPAC name of butyl 2-(but-3-yn-2-ylamino)acetate (CID 114416491) is butyl 2-(but-3-yn-2-ylamino)acetate.
What is the SMILES notation for butyl 2-(but-3-yn-2-ylamino)acetate?
The canonical SMILES for butyl 2-(but-3-yn-2-ylamino)acetate is C#CC(C)NCC(=O)OCCCC.
What is the InChIKey of butyl 2-(but-3-yn-2-ylamino)acetate?
The InChIKey is QMEMDSPPINGSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-4-6-7-13-10(12)8-11-9(3)5-2/h2,9,11H,4,6-8H2,1,3H3.
What are the key properties of butyl 2-(but-3-yn-2-ylamino)acetate?
butyl 2-(but-3-yn-2-ylamino)acetate has a molecular weight of 183.25 g/mol, XLogP of 0.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(but-3-yn-2-ylamino)acetate is sourced from PubChem (CID 114416491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).