methyl (Z)-3-(tert-butylcarbamoylamino)but-2-enoate

C10H18N2O3 — CID 20839014

IUPACmethyl (Z)-3-(tert-butylcarbamoylamino)but-2-enoate
SMILESCOC(=O)/C=C(/C)NC(=O)NC(C)(C)C
InChIInChI=1S/C10H18N2O3/c1-7(6-8(13)15-5)11-9(14)12-10(2,3)4/h6H,1-5H3,(H2,11,12,14)/b7-6-
InChIKeyUXOROTUGAADVMK-SREVYHEPSA-N
MW214.26 g/mol
LogP1.16
Rot. Bonds2

About methyl (Z)-3-(tert-butylcarbamoylamino)but-2-enoate

methyl (Z)-3-(tert-butylcarbamoylamino)but-2-enoate (PubChem CID 20839014) has the molecular formula C10H18N2O3 and a molecular weight of 214.26 g/mol. Its IUPAC name is methyl (Z)-3-(tert-butylcarbamoylamino)but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(tert-butylcarbamoylamino)but-2-enoate
PubChem CID20839014
Molecular FormulaC10H18N2O3
Molecular Weight214.26 g/mol
Exact Mass214.13
IUPAC Namemethyl (Z)-3-(tert-butylcarbamoylamino)but-2-enoate
SMILESCOC(=O)/C=C(/C)NC(=O)NC(C)(C)C
InChIInChI=1S/C10H18N2O3/c1-7(6-8(13)15-5)11-9(14)12-10(2,3)4/h6H,1-5H3,(H2,11,12,14)/b7-6-
InChIKeyUXOROTUGAADVMK-SREVYHEPSA-N
XLogP1.16
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(tert-butylcarbamoylamino)but-2-enoate?
The IUPAC name of methyl (Z)-3-(tert-butylcarbamoylamino)but-2-enoate (CID 20839014) is methyl (Z)-3-(tert-butylcarbamoylamino)but-2-enoate.
What is the SMILES notation for methyl (Z)-3-(tert-butylcarbamoylamino)but-2-enoate?
The canonical SMILES for methyl (Z)-3-(tert-butylcarbamoylamino)but-2-enoate is COC(=O)/C=C(/C)NC(=O)NC(C)(C)C.
What is the InChIKey of methyl (Z)-3-(tert-butylcarbamoylamino)but-2-enoate?
The InChIKey is UXOROTUGAADVMK-SREVYHEPSA-N. The full InChI is InChI=1S/C10H18N2O3/c1-7(6-8(13)15-5)11-9(14)12-10(2,3)4/h6H,1-5H3,(H2,11,12,14)/b7-6-.
What are the key properties of methyl (Z)-3-(tert-butylcarbamoylamino)but-2-enoate?
methyl (Z)-3-(tert-butylcarbamoylamino)but-2-enoate has a molecular weight of 214.26 g/mol, XLogP of 1.16, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(tert-butylcarbamoylamino)but-2-enoate is sourced from PubChem (CID 20839014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).