ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate

C12H19NO4 — CID 11831564

IUPACethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
SMILESC#CCC(NC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C12H19NO4/c1-6-8-9(10(14)16-7-2)13-11(15)17-12(3,4)5/h1,9H,7-8H2,2-5H3,(H,13,15)
InChIKeyHMMGSHTTWMZUPA-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.47
Rot. Bonds4

About ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate

ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate (PubChem CID 11831564) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate.

Molecular Properties

Compound Nameethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
PubChem CID11831564
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Nameethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
SMILESC#CCC(NC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C12H19NO4/c1-6-8-9(10(14)16-7-2)13-11(15)17-12(3,4)5/h1,9H,7-8H2,2-5H3,(H,13,15)
InChIKeyHMMGSHTTWMZUPA-UHFFFAOYSA-N
XLogP1.47
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.47
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 (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
CID 87566513
chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
CID 165438741
ethyl 2-(2,2-dimethylpropanoylamino)pent-4-ynoate
CID 12071981
2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid
CID 3513171
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-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoate
CID 89022620
ethyl 4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 170900777
ethyl 5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 170262393
1-O-ethyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 171364156
ethyl (2S)-4-[(3S)-4-ethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 27282191
ethyl (2S)-4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 155904954
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate;ethane
CID 90859643

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate?
The IUPAC name of ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate (CID 11831564) is ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate.
What is the SMILES notation for ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate?
The canonical SMILES for ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate is C#CCC(NC(=O)OC(C)(C)C)C(=O)OCC.
What is the InChIKey of ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate?
The InChIKey is HMMGSHTTWMZUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-6-8-9(10(14)16-7-2)13-11(15)17-12(3,4)5/h1,9H,7-8H2,2-5H3,(H,13,15).
What are the key properties of ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate?
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate has a molecular weight of 241.29 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate is sourced from PubChem (CID 11831564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).