ethyl N-(ethoxycarbonylamino)-N-[(E,2R)-5-oxopent-3-en-2-yl]carbamate

C11H18N2O5 — CID 101414382

IUPACethyl N-(ethoxycarbonylamino)-N-[(E,2R)-5-oxopent-3-en-2-yl]carbamate
SMILESCCOC(=O)NN(C(=O)OCC)[C@H](C)/C=C/C=O
InChIInChI=1S/C11H18N2O5/c1-4-17-10(15)12-13(11(16)18-5-2)9(3)7-6-8-14/h6-9H,4-5H2,1-3H3,(H,12,15)/b7-6+/t9-/m1/s1
InChIKeyIVCONNYWAYUVAV-XCODYQFDSA-N
MW258.27 g/mol
LogP1.25
Rot. Bonds5

About ethyl N-(ethoxycarbonylamino)-N-[(E,2R)-5-oxopent-3-en-2-yl]carbamate

ethyl N-(ethoxycarbonylamino)-N-[(E,2R)-5-oxopent-3-en-2-yl]carbamate (PubChem CID 101414382) has the molecular formula C11H18N2O5 and a molecular weight of 258.27 g/mol. Its IUPAC name is ethyl N-(ethoxycarbonylamino)-N-[(E,2R)-5-oxopent-3-en-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-(ethoxycarbonylamino)-N-[(E,2R)-5-oxopent-3-en-2-yl]carbamate
PubChem CID101414382
Molecular FormulaC11H18N2O5
Molecular Weight258.27 g/mol
Exact Mass258.12
IUPAC Nameethyl N-(ethoxycarbonylamino)-N-[(E,2R)-5-oxopent-3-en-2-yl]carbamate
SMILESCCOC(=O)NN(C(=O)OCC)[C@H](C)/C=C/C=O
InChIInChI=1S/C11H18N2O5/c1-4-17-10(15)12-13(11(16)18-5-2)9(3)7-6-8-14/h6-9H,4-5H2,1-3H3,(H,12,15)/b7-6+/t9-/m1/s1
InChIKeyIVCONNYWAYUVAV-XCODYQFDSA-N
XLogP1.25
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl N-(ethoxycarbonylamino)-N-[(E,2R)-1-methylsulfanyl-5-oxopent-3-en-2-yl]carbamate
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ethyl N-(ethoxycarbonylamino)-N-(2-methyl-4-oxopentan-3-yl)carbamate
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ethyl N-(ethoxycarbonylamino)-N-(5-oxo-1-phenylhexyl)carbamate
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ethyl N-(ethoxycarbonylamino)-N-prop-2-enylcarbamate;hydrate
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ethyl N-(ethoxycarbonylamino)-N-(2-oxopropanoyl)carbamate
CID 87865362
ethyl N-ethyl-N-propan-2-ylcarbamate
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ethyl N-but-3-en-2-ylcarbamate
CID 55287045
5-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-5-phenylpentanoic acid
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ethyl N-[acetyl(methyl)amino]carbamate
CID 175377387

Frequently Asked Questions

What is the IUPAC name of ethyl N-(ethoxycarbonylamino)-N-[(E,2R)-5-oxopent-3-en-2-yl]carbamate?
The IUPAC name of ethyl N-(ethoxycarbonylamino)-N-[(E,2R)-5-oxopent-3-en-2-yl]carbamate (CID 101414382) is ethyl N-(ethoxycarbonylamino)-N-[(E,2R)-5-oxopent-3-en-2-yl]carbamate.
What is the SMILES notation for ethyl N-(ethoxycarbonylamino)-N-[(E,2R)-5-oxopent-3-en-2-yl]carbamate?
The canonical SMILES for ethyl N-(ethoxycarbonylamino)-N-[(E,2R)-5-oxopent-3-en-2-yl]carbamate is CCOC(=O)NN(C(=O)OCC)[C@H](C)/C=C/C=O.
What is the InChIKey of ethyl N-(ethoxycarbonylamino)-N-[(E,2R)-5-oxopent-3-en-2-yl]carbamate?
The InChIKey is IVCONNYWAYUVAV-XCODYQFDSA-N. The full InChI is InChI=1S/C11H18N2O5/c1-4-17-10(15)12-13(11(16)18-5-2)9(3)7-6-8-14/h6-9H,4-5H2,1-3H3,(H,12,15)/b7-6+/t9-/m1/s1.
What are the key properties of ethyl N-(ethoxycarbonylamino)-N-[(E,2R)-5-oxopent-3-en-2-yl]carbamate?
ethyl N-(ethoxycarbonylamino)-N-[(E,2R)-5-oxopent-3-en-2-yl]carbamate has a molecular weight of 258.27 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(ethoxycarbonylamino)-N-[(E,2R)-5-oxopent-3-en-2-yl]carbamate is sourced from PubChem (CID 101414382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).