methyl (E)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-oxoethyl)amino]prop-2-enoate

C11H17NO5 — CID 101189531

IUPACmethyl (E)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-oxoethyl)amino]prop-2-enoate
SMILESCOC(=O)/C=C/N(CC=O)C(=O)OC(C)(C)C
InChIInChI=1S/C11H17NO5/c1-11(2,3)17-10(15)12(7-8-13)6-5-9(14)16-4/h5-6,8H,7H2,1-4H3/b6-5+
InChIKeyZOSQNLPCQDHRCO-AATRIKPKSA-N
MW243.26 g/mol
LogP1.11
Rot. Bonds4

About methyl (E)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-oxoethyl)amino]prop-2-enoate

methyl (E)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-oxoethyl)amino]prop-2-enoate (PubChem CID 101189531) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is methyl (E)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-oxoethyl)amino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-oxoethyl)amino]prop-2-enoate
PubChem CID101189531
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Namemethyl (E)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-oxoethyl)amino]prop-2-enoate
SMILESCOC(=O)/C=C/N(CC=O)C(=O)OC(C)(C)C
InChIInChI=1S/C11H17NO5/c1-11(2,3)17-10(15)12(7-8-13)6-5-9(14)16-4/h5-6,8H,7H2,1-4H3/b6-5+
InChIKeyZOSQNLPCQDHRCO-AATRIKPKSA-N
XLogP1.11
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(E)-3-oxobut-1-enyl]-N-prop-2-enylcarbamate
CID 11356552
methyl 3-(ditert-butylamino)prop-2-enoate
CID 551075
methyl (2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methyl-5-oxopentanoate
CID 57327500
tert-butyl N-[(2-methylcyclopropyl)methyl]-N-(2-oxoethyl)carbamate
CID 139293232
tert-butyl N-prop-1-enyl-N-propylcarbamate
CID 90845357
tert-butyl N-[(1-methylcyclopropyl)methyl]-N-(2-oxoethyl)carbamate;methane
CID 143848647
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-oxoprop-1-en-2-yl)carbamate
CID 141268386
methyl 3-[3,3-dimethylbutan-2-yl(methyl)amino]prop-2-enoate
CID 79896779
methyl (E)-3-[bis(prop-2-ynyl)amino]prop-2-enoate
CID 5370662
methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-prop-1-enyl]amino]acetyl]-prop-2-enylamino]acetate
CID 10592229
methyl (E)-4-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethylamino]-4-oxobut-2-enoate
CID 88950844
5-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 102278114

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-oxoethyl)amino]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-oxoethyl)amino]prop-2-enoate (CID 101189531) is methyl (E)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-oxoethyl)amino]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-oxoethyl)amino]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-oxoethyl)amino]prop-2-enoate is COC(=O)/C=C/N(CC=O)C(=O)OC(C)(C)C.
What is the InChIKey of methyl (E)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-oxoethyl)amino]prop-2-enoate?
The InChIKey is ZOSQNLPCQDHRCO-AATRIKPKSA-N. The full InChI is InChI=1S/C11H17NO5/c1-11(2,3)17-10(15)12(7-8-13)6-5-9(14)16-4/h5-6,8H,7H2,1-4H3/b6-5+.
What are the key properties of methyl (E)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-oxoethyl)amino]prop-2-enoate?
methyl (E)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-oxoethyl)amino]prop-2-enoate has a molecular weight of 243.26 g/mol, XLogP of 1.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-oxoethyl)amino]prop-2-enoate is sourced from PubChem (CID 101189531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).