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

C12H21NO4 — CID 11311085

IUPACethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
SMILESC=CCC(NC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C12H21NO4/c1-6-8-9(10(14)16-7-2)13-11(15)17-12(3,4)5/h6,9H,1,7-8H2,2-5H3,(H,13,15)
InChIKeySIRQOZVFCRSBNJ-UHFFFAOYSA-N
MW243.30 g/mol
LogP2.02
Rot. Bonds5

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

ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate (PubChem CID 11311085) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate.

Molecular Properties

Compound Nameethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
PubChem CID11311085
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Nameethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
SMILESC=CCC(NC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C12H21NO4/c1-6-8-9(10(14)16-7-2)13-11(15)17-12(3,4)5/h6,9H,1,7-8H2,2-5H3,(H,13,15)
InChIKeySIRQOZVFCRSBNJ-UHFFFAOYSA-N
XLogP2.02
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(((tert-butoxy)carbonyl)amino)pent-4-enoic acid
CID 2734487
2-{[(Tert-butoxy)carbonyl]amino}pent-4-enoic acid
CID 5166119
(2R)-2-(((tert-butoxy)carbonyl)amino)pent-4-enoic acid
CID 638723
ethyl (2R)-2-(((tert-butoxy)carbonyl)amino)butanoate
CID 14420089
Methyl 2-(((tert-butoxy)carbonyl)amino)but-3-enoate
CID 53414778
(S)-Methyl 2-((tert-butoxycarbonyl)amino)pent-4-enoate
CID 9837499
Boc-L-Homoallylglycine Methyl ester
CID 10444455
Methyl 2-((tert-butoxycarbonyl)amino)pent-4-enoate
CID 10857232
tert-Butyl 2-((tert-butoxycarbonyl)amino)pent-4-enoate
CID 10923644
(S)-tert-Butyl 2-((tert-butoxycarbonyl)amino)pent-4-enoate
CID 10880206
Methyl N-methoxycarbonyl-2-amino-4-pentenoate
CID 11074136
(R)-Methyl 2-((tert-butoxycarbonyl)amino)pent-4-enoate
CID 58169888

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
The IUPAC name of ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate (CID 11311085) is ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate.
What is the SMILES notation for ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
The canonical SMILES for ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate 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-enoate?
The InChIKey is SIRQOZVFCRSBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-6-8-9(10(14)16-7-2)13-11(15)17-12(3,4)5/h6,9H,1,7-8H2,2-5H3,(H,13,15).
What are the key properties of ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate has a molecular weight of 243.30 g/mol, XLogP of 2.02, 5 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-enoate is sourced from PubChem (CID 11311085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).