ethyl 2-(2,2-dimethylpropanoylamino)pent-4-ynoate

C12H19NO3 — CID 12071981

IUPACethyl 2-(2,2-dimethylpropanoylamino)pent-4-ynoate
SMILESC#CCC(NC(=O)C(C)(C)C)C(=O)OCC
InChIInChI=1S/C12H19NO3/c1-6-8-9(10(14)16-7-2)13-11(15)12(3,4)5/h1,9H,7-8H2,2-5H3,(H,13,15)
InChIKeyRMBNJFROUAXQDQ-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.10
Rot. Bonds4

About ethyl 2-(2,2-dimethylpropanoylamino)pent-4-ynoate

ethyl 2-(2,2-dimethylpropanoylamino)pent-4-ynoate (PubChem CID 12071981) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is ethyl 2-(2,2-dimethylpropanoylamino)pent-4-ynoate.

Molecular Properties

Compound Nameethyl 2-(2,2-dimethylpropanoylamino)pent-4-ynoate
PubChem CID12071981
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Nameethyl 2-(2,2-dimethylpropanoylamino)pent-4-ynoate
SMILESC#CCC(NC(=O)C(C)(C)C)C(=O)OCC
InChIInChI=1S/C12H19NO3/c1-6-8-9(10(14)16-7-2)13-11(15)12(3,4)5/h1,9H,7-8H2,2-5H3,(H,13,15)
InChIKeyRMBNJFROUAXQDQ-UHFFFAOYSA-N
XLogP1.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
CID 11831564
diethyl 2-(2,2-dimethylpropanoylamino)propanedioate
CID 43423034
tert-butyl (2R)-2-[(2,2,2-trifluoroacetyl)amino]pent-4-ynoate
CID 132992553
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
CID 87566513
ethyl 2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 3372562
ethyl (2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-hydroxypropanoate
CID 59740172
N-(1-amino-1-sulfanylidenepentan-2-yl)-2,2-dimethylpropanamide
CID 61121494
acetyl chloride;2-aminopent-4-ynoic acid;ethanol;ethyl 2-aminopent-4-ynoate;ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate;hydrochloride
CID 157130797
ethyl (2S)-2-(2,2-dimethylpropanoylamino)-4-morpholin-4-ylbutanoate
CID 122454826
ethyl 3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 58448718
2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid
CID 3513171
ethyl (2R)-4-(2,2-dimethylpropanoylamino)-2-methylbutanoate
CID 143719664

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,2-dimethylpropanoylamino)pent-4-ynoate?
The IUPAC name of ethyl 2-(2,2-dimethylpropanoylamino)pent-4-ynoate (CID 12071981) is ethyl 2-(2,2-dimethylpropanoylamino)pent-4-ynoate.
What is the SMILES notation for ethyl 2-(2,2-dimethylpropanoylamino)pent-4-ynoate?
The canonical SMILES for ethyl 2-(2,2-dimethylpropanoylamino)pent-4-ynoate is C#CCC(NC(=O)C(C)(C)C)C(=O)OCC.
What is the InChIKey of ethyl 2-(2,2-dimethylpropanoylamino)pent-4-ynoate?
The InChIKey is RMBNJFROUAXQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-6-8-9(10(14)16-7-2)13-11(15)12(3,4)5/h1,9H,7-8H2,2-5H3,(H,13,15).
What are the key properties of ethyl 2-(2,2-dimethylpropanoylamino)pent-4-ynoate?
ethyl 2-(2,2-dimethylpropanoylamino)pent-4-ynoate has a molecular weight of 225.29 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,2-dimethylpropanoylamino)pent-4-ynoate is sourced from PubChem (CID 12071981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).