(E)-but-2-enedioic acid;tert-butyl carbamate

C9H15NO6 — CID 174561382

IUPAC(E)-but-2-enedioic acid;tert-butyl carbamate
SMILESCC(C)(C)OC(N)=O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C5H11NO2.C4H4O4/c1-5(2,3)8-4(6)7;5-3(6)1-2-4(7)8/h1-3H3,(H2,6,7);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyTVTNBQGTRGQTII-WLHGVMLRSA-N
MW233.22 g/mol
LogP0.59
Rot. Bonds2

About (E)-but-2-enedioic acid;tert-butyl carbamate

(E)-but-2-enedioic acid;tert-butyl carbamate (PubChem CID 174561382) has the molecular formula C9H15NO6 and a molecular weight of 233.22 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;tert-butyl carbamate.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;tert-butyl carbamate
PubChem CID174561382
Molecular FormulaC9H15NO6
Molecular Weight233.22 g/mol
Exact Mass233.09
IUPAC Name(E)-but-2-enedioic acid;tert-butyl carbamate
SMILESCC(C)(C)OC(N)=O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C5H11NO2.C4H4O4/c1-5(2,3)8-4(6)7;5-3(6)1-2-4(7)8/h1-3H3,(H2,6,7);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyTVTNBQGTRGQTII-WLHGVMLRSA-N
XLogP0.59
TPSA126.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl carbamate;molecular nitrogen
CID 176888665
methane;4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid
CID 173377461
(Z)-4-amino-4-oxobut-2-enoic acid;2-hydroperoxy-2-methylpropane
CID 162190186
(Z)-but-2-enedioic acid;2-hydroperoxy-2-methylpropane
CID 162307611
tert-butyl carbamate;cyclopropyne
CID 174661984
tert-butyl carbamate;1,4-diazabicyclo[2.2.2]octane
CID 130276490
tert-butyl carbamate;pent-4-enoic acid
CID 142994307
tert-butyl carbamate;2,4-dimethylpentane
CID 177025582
tert-butyl carbamate;cyclobutanol
CID 143474652
benzoic acid;tert-butyl carbamate;methanethiol
CID 168913847
tert-butyl carbamate;1-methyl-4-phenylbenzene
CID 174572065
4-aminocyclohexane-1-carboxylic acid;tert-butyl carbamate
CID 142197822

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;tert-butyl carbamate?
The IUPAC name of (E)-but-2-enedioic acid;tert-butyl carbamate (CID 174561382) is (E)-but-2-enedioic acid;tert-butyl carbamate.
What is the SMILES notation for (E)-but-2-enedioic acid;tert-butyl carbamate?
The canonical SMILES for (E)-but-2-enedioic acid;tert-butyl carbamate is CC(C)(C)OC(N)=O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;tert-butyl carbamate?
The InChIKey is TVTNBQGTRGQTII-WLHGVMLRSA-N. The full InChI is InChI=1S/C5H11NO2.C4H4O4/c1-5(2,3)8-4(6)7;5-3(6)1-2-4(7)8/h1-3H3,(H2,6,7);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;tert-butyl carbamate?
(E)-but-2-enedioic acid;tert-butyl carbamate has a molecular weight of 233.22 g/mol, XLogP of 0.59, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;tert-butyl carbamate is sourced from PubChem (CID 174561382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).