methyl (2Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]penta-2,4-dienoate

C11H17NO4 — CID 101448567

IUPACmethyl (2Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]penta-2,4-dienoate
SMILESC=C/C=C(\NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C11H17NO4/c1-6-7-8(9(13)15-5)12-10(14)16-11(2,3)4/h6-7H,1H2,2-5H3,(H,12,14)/b8-7-
InChIKeyXMNJYXDSSCSUGD-FPLPWBNLSA-N
MW227.26 g/mol
LogP1.75
Rot. Bonds3

About methyl (2Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]penta-2,4-dienoate

methyl (2Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]penta-2,4-dienoate (PubChem CID 101448567) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is methyl (2Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]penta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]penta-2,4-dienoate
PubChem CID101448567
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Namemethyl (2Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]penta-2,4-dienoate
SMILESC=C/C=C(\NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C11H17NO4/c1-6-7-8(9(13)15-5)12-10(14)16-11(2,3)4/h6-7H,1H2,2-5H3,(H,12,14)/b8-7-
InChIKeyXMNJYXDSSCSUGD-FPLPWBNLSA-N
XLogP1.75
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1E)-1-hydroxybuta-1,3-dienyl]carbamate
CID 154986813
methyl (2E)-2-acetamidopenta-2,4-dienoate
CID 101173964
methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
CID 14370745
[(Z)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobut-2-enyl]-methylphosphinic acid
CID 87621768
tert-butyl N-prop-2-enoylcarbamate
CID 14817908
4-O-tert-butyl 1-O-methyl (2Z)-2-prop-2-enylidenebutanedioate
CID 14288674
methyl (E)-3-(1-methylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 68907012
methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrimidin-5-ylprop-2-enoate
CID 155404145
(2-methylpropan-2-yl)oxycarbonylcarbamic acid
CID 15431621
methyl (2Z,4Z)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(Z)-prop-1-enyl]hexa-2,4-dienoate
CID 143039873
ethyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 101049189
ethyl (Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 10633164

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]penta-2,4-dienoate?
The IUPAC name of methyl (2Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]penta-2,4-dienoate (CID 101448567) is methyl (2Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]penta-2,4-dienoate.
What is the SMILES notation for methyl (2Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]penta-2,4-dienoate?
The canonical SMILES for methyl (2Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]penta-2,4-dienoate is C=C/C=C(\NC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl (2Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]penta-2,4-dienoate?
The InChIKey is XMNJYXDSSCSUGD-FPLPWBNLSA-N. The full InChI is InChI=1S/C11H17NO4/c1-6-7-8(9(13)15-5)12-10(14)16-11(2,3)4/h6-7H,1H2,2-5H3,(H,12,14)/b8-7-.
What are the key properties of methyl (2Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]penta-2,4-dienoate?
methyl (2Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]penta-2,4-dienoate has a molecular weight of 227.26 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]penta-2,4-dienoate is sourced from PubChem (CID 101448567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).