methyl N-[4-oxo-4-(propylamino)but-2-enoyl]carbamate

C9H14N2O4 — CID 58159323

IUPACmethyl N-[4-oxo-4-(propylamino)but-2-enoyl]carbamate
SMILESCCCNC(=O)C=CC(=O)NC(=O)OC
InChIInChI=1S/C9H14N2O4/c1-3-6-10-7(12)4-5-8(13)11-9(14)15-2/h4-5H,3,6H2,1-2H3,(H,10,12)(H,11,13,14)
InChIKeyDUYVXFJJYKZZRL-UHFFFAOYSA-N
MW214.22 g/mol
LogP-0.05
Rot. Bonds4

About methyl N-[4-oxo-4-(propylamino)but-2-enoyl]carbamate

methyl N-[4-oxo-4-(propylamino)but-2-enoyl]carbamate (PubChem CID 58159323) has the molecular formula C9H14N2O4 and a molecular weight of 214.22 g/mol. Its IUPAC name is methyl N-[4-oxo-4-(propylamino)but-2-enoyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-oxo-4-(propylamino)but-2-enoyl]carbamate
PubChem CID58159323
Molecular FormulaC9H14N2O4
Molecular Weight214.22 g/mol
Exact Mass214.10
IUPAC Namemethyl N-[4-oxo-4-(propylamino)but-2-enoyl]carbamate
SMILESCCCNC(=O)C=CC(=O)NC(=O)OC
InChIInChI=1S/C9H14N2O4/c1-3-6-10-7(12)4-5-8(13)11-9(14)15-2/h4-5H,3,6H2,1-2H3,(H,10,12)(H,11,13,14)
InChIKeyDUYVXFJJYKZZRL-UHFFFAOYSA-N
XLogP-0.05
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[(E)-pent-2-enoyl]carbamate
CID 11615207
methyl N-[(E)-but-2-enoyl]carbamate
CID 16719385
N-propylhex-2-enamide
CID 88538823
butan-2-yl (Z)-4-oxo-4-(propylamino)but-2-enoate
CID 139690830
methyl (Z)-4-(hexylamino)-4-oxobut-2-enoate
CID 6442503
silyl N-propylcarbamate
CID 174599243
(E)-N,N'-diethylbut-2-enediamide
CID 22015135
(E)-5-methyl-4-oxo-N-(2-propoxyethyl)hex-2-enamide
CID 178008368
propyl (E)-4-oxo-4-[4-[[(E)-4-oxo-4-propoxybut-2-enoyl]amino]butylamino]but-2-enoate
CID 11793380
(Z)-3-butylsulfinyl-N-propylprop-2-enamide
CID 5384056
ethyl 2-[[(Z)-4-(ethoxycarbonylamino)-4-oxobut-2-enoyl]amino]acetate
CID 5358578
(E)-4-oxo-N-(2-propoxyethyl)pent-2-enamide
CID 167491660

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-oxo-4-(propylamino)but-2-enoyl]carbamate?
The IUPAC name of methyl N-[4-oxo-4-(propylamino)but-2-enoyl]carbamate (CID 58159323) is methyl N-[4-oxo-4-(propylamino)but-2-enoyl]carbamate.
What is the SMILES notation for methyl N-[4-oxo-4-(propylamino)but-2-enoyl]carbamate?
The canonical SMILES for methyl N-[4-oxo-4-(propylamino)but-2-enoyl]carbamate is CCCNC(=O)C=CC(=O)NC(=O)OC.
What is the InChIKey of methyl N-[4-oxo-4-(propylamino)but-2-enoyl]carbamate?
The InChIKey is DUYVXFJJYKZZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4/c1-3-6-10-7(12)4-5-8(13)11-9(14)15-2/h4-5H,3,6H2,1-2H3,(H,10,12)(H,11,13,14).
What are the key properties of methyl N-[4-oxo-4-(propylamino)but-2-enoyl]carbamate?
methyl N-[4-oxo-4-(propylamino)but-2-enoyl]carbamate has a molecular weight of 214.22 g/mol, XLogP of -0.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-oxo-4-(propylamino)but-2-enoyl]carbamate is sourced from PubChem (CID 58159323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).