acetylene;tert-butyl 2-(methylamino)-4-oxopentanoate;ethane

C14H27NO3 — CID 142026196

IUPACacetylene;tert-butyl 2-(methylamino)-4-oxopentanoate;ethane
SMILESC#C.CC.CNC(CC(C)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C10H19NO3.C2H6.C2H2/c1-7(12)6-8(11-5)9(13)14-10(2,3)4;2*1-2/h8,11H,6H2,1-5H3;1-2H3;1-2H
InChIKeyJGRQVUIGBZPFJN-UHFFFAOYSA-N
MW257.37 g/mol
LogP2.17
Rot. Bonds4

About acetylene;tert-butyl 2-(methylamino)-4-oxopentanoate;ethane

acetylene;tert-butyl 2-(methylamino)-4-oxopentanoate;ethane (PubChem CID 142026196) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is acetylene;tert-butyl 2-(methylamino)-4-oxopentanoate;ethane.

Molecular Properties

Compound Nameacetylene;tert-butyl 2-(methylamino)-4-oxopentanoate;ethane
PubChem CID142026196
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Nameacetylene;tert-butyl 2-(methylamino)-4-oxopentanoate;ethane
SMILESC#C.CC.CNC(CC(C)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C10H19NO3.C2H6.C2H2/c1-7(12)6-8(11-5)9(13)14-10(2,3)4;2*1-2/h8,11H,6H2,1-5H3;1-2H3;1-2H
InChIKeyJGRQVUIGBZPFJN-UHFFFAOYSA-N
XLogP2.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-3-hydroxy-2-(methylamino)propanoate
CID 142791609
tert-butyl 2,3-bis(methylamino)propanoate
CID 87548919
tert-butyl (2S)-2-(methylamino)pentanoate
CID 143115703
tert-butyl (2R)-2-hydroxy-4-oxopentanoate
CID 122681724
(4S)-4-(methylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 58427308
tert-butyl 5,5,5-trifluoro-2-(methylamino)-4-(trifluoromethyl)pentanoate
CID 147993070
tert-butyl 2,6-bis(methylamino)hexanoate
CID 59397454
tert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-4-oxopentanoate
CID 158511142
tert-butyl 2-acetamidobutanoate
CID 14390034
tert-butyl (2S)-2-(methylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoate
CID 139981107
tert-butyl (2R)-2-hydrazinylbutanoate
CID 140972061
(2S)-2-(methylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoate
CID 134129434

Frequently Asked Questions

What is the IUPAC name of acetylene;tert-butyl 2-(methylamino)-4-oxopentanoate;ethane?
The IUPAC name of acetylene;tert-butyl 2-(methylamino)-4-oxopentanoate;ethane (CID 142026196) is acetylene;tert-butyl 2-(methylamino)-4-oxopentanoate;ethane.
What is the SMILES notation for acetylene;tert-butyl 2-(methylamino)-4-oxopentanoate;ethane?
The canonical SMILES for acetylene;tert-butyl 2-(methylamino)-4-oxopentanoate;ethane is C#C.CC.CNC(CC(C)=O)C(=O)OC(C)(C)C.
What is the InChIKey of acetylene;tert-butyl 2-(methylamino)-4-oxopentanoate;ethane?
The InChIKey is JGRQVUIGBZPFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3.C2H6.C2H2/c1-7(12)6-8(11-5)9(13)14-10(2,3)4;2*1-2/h8,11H,6H2,1-5H3;1-2H3;1-2H.
What are the key properties of acetylene;tert-butyl 2-(methylamino)-4-oxopentanoate;ethane?
acetylene;tert-butyl 2-(methylamino)-4-oxopentanoate;ethane has a molecular weight of 257.37 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;tert-butyl 2-(methylamino)-4-oxopentanoate;ethane is sourced from PubChem (CID 142026196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).