ethyl N-(ethoxycarbonylamino)-N-oct-4-yn-3-ylcarbamate

C14H24N2O4 — CID 71507017

IUPACethyl N-(ethoxycarbonylamino)-N-oct-4-yn-3-ylcarbamate
SMILESCCCC#CC(CC)N(NC(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H24N2O4/c1-5-9-10-11-12(6-2)16(14(18)20-8-4)15-13(17)19-7-3/h12H,5-9H2,1-4H3,(H,15,17)
InChIKeySIAHEXXNFHNYPU-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.69
Rot. Bonds5

About ethyl N-(ethoxycarbonylamino)-N-oct-4-yn-3-ylcarbamate

ethyl N-(ethoxycarbonylamino)-N-oct-4-yn-3-ylcarbamate (PubChem CID 71507017) has the molecular formula C14H24N2O4 and a molecular weight of 284.36 g/mol. Its IUPAC name is ethyl N-(ethoxycarbonylamino)-N-oct-4-yn-3-ylcarbamate.

Molecular Properties

Compound Nameethyl N-(ethoxycarbonylamino)-N-oct-4-yn-3-ylcarbamate
PubChem CID71507017
Molecular FormulaC14H24N2O4
Molecular Weight284.36 g/mol
Exact Mass284.17
IUPAC Nameethyl N-(ethoxycarbonylamino)-N-oct-4-yn-3-ylcarbamate
SMILESCCCC#CC(CC)N(NC(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H24N2O4/c1-5-9-10-11-12(6-2)16(14(18)20-8-4)15-13(17)19-7-3/h12H,5-9H2,1-4H3,(H,15,17)
InChIKeySIAHEXXNFHNYPU-UHFFFAOYSA-N
XLogP2.69
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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ethyl N-(ethoxycarbonylamino)-N-[(E,2R)-5-oxopent-3-en-2-yl]carbamate
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diethyl 2-hept-3-yn-2-ylpropanedioate
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ethyl N-(ethoxycarbonylamino)-N-(1-oxo-1-phenylpropan-2-yl)carbamate
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ethyl N-(ethoxycarbonylamino)-N-[(E,2R)-1-methylsulfanyl-5-oxopent-3-en-2-yl]carbamate
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5-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-5-phenylpentanoic acid
CID 71507973
ethyl N-(ethoxycarbonylamino)-N-(5-oxo-1-phenylhexyl)carbamate
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ethyl N-(ethoxycarbonylamino)-N-(2-oxopropanoyl)carbamate
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undeca-4,7-diyn-6-ol
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CID 174978279

Frequently Asked Questions

What is the IUPAC name of ethyl N-(ethoxycarbonylamino)-N-oct-4-yn-3-ylcarbamate?
The IUPAC name of ethyl N-(ethoxycarbonylamino)-N-oct-4-yn-3-ylcarbamate (CID 71507017) is ethyl N-(ethoxycarbonylamino)-N-oct-4-yn-3-ylcarbamate.
What is the SMILES notation for ethyl N-(ethoxycarbonylamino)-N-oct-4-yn-3-ylcarbamate?
The canonical SMILES for ethyl N-(ethoxycarbonylamino)-N-oct-4-yn-3-ylcarbamate is CCCC#CC(CC)N(NC(=O)OCC)C(=O)OCC.
What is the InChIKey of ethyl N-(ethoxycarbonylamino)-N-oct-4-yn-3-ylcarbamate?
The InChIKey is SIAHEXXNFHNYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O4/c1-5-9-10-11-12(6-2)16(14(18)20-8-4)15-13(17)19-7-3/h12H,5-9H2,1-4H3,(H,15,17).
What are the key properties of ethyl N-(ethoxycarbonylamino)-N-oct-4-yn-3-ylcarbamate?
ethyl N-(ethoxycarbonylamino)-N-oct-4-yn-3-ylcarbamate has a molecular weight of 284.36 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(ethoxycarbonylamino)-N-oct-4-yn-3-ylcarbamate is sourced from PubChem (CID 71507017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).