ethyl N-[(Z)-2-cyano-3-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]prop-2-enoyl]carbamate

C14H22N4O4 — CID 6373903

IUPACethyl N-[(Z)-2-cyano-3-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]prop-2-enoyl]carbamate
SMILESCCOC(=O)NC(=O)/C(C#N)=C\NC(C(=O)NC)C(C)(C)C
InChIInChI=1S/C14H22N4O4/c1-6-22-13(21)18-11(19)9(7-15)8-17-10(12(20)16-5)14(2,3)4/h8,10,17H,6H2,1-5H3,(H,16,20)(H,18,19,21)/b9-8-
InChIKeyVDFOTILIJNQMGO-HJWRWDBZSA-N
MW310.35 g/mol
LogP0.42
Rot. Bonds5

About ethyl N-[(Z)-2-cyano-3-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]prop-2-enoyl]carbamate

ethyl N-[(Z)-2-cyano-3-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]prop-2-enoyl]carbamate (PubChem CID 6373903) has the molecular formula C14H22N4O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is ethyl N-[(Z)-2-cyano-3-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]prop-2-enoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(Z)-2-cyano-3-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]prop-2-enoyl]carbamate
PubChem CID6373903
Molecular FormulaC14H22N4O4
Molecular Weight310.35 g/mol
Exact Mass310.16
IUPAC Nameethyl N-[(Z)-2-cyano-3-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]prop-2-enoyl]carbamate
SMILESCCOC(=O)NC(=O)/C(C#N)=C\NC(C(=O)NC)C(C)(C)C
InChIInChI=1S/C14H22N4O4/c1-6-22-13(21)18-11(19)9(7-15)8-17-10(12(20)16-5)14(2,3)4/h8,10,17H,6H2,1-5H3,(H,16,20)(H,18,19,21)/b9-8-
InChIKeyVDFOTILIJNQMGO-HJWRWDBZSA-N
XLogP0.42
TPSA120.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl N-[(Z)-2-cyano-3-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]prop-2-enoyl]carbamate with MolForge

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Related Compounds

ethyl N-[(Z)-2-cyano-3-hydroxyprop-2-enoyl]carbamate
CID 143550821
ethyl N-[2-cyano-3-(4-methylanilino)prop-2-enoyl]carbamate
CID 70546394
ethyl N-[2-cyano-3-(4-fluoroanilino)prop-2-enoyl]carbamate
CID 3761854
ethyl N-[(Z)-2-cyano-3-(piperidin-1-ylamino)prop-2-enoyl]carbamate
CID 6383430
ethyl N-[2-cyano-3-(4-methoxyanilino)prop-2-enoyl]carbamate
CID 3759870
ethyl N-[(Z)-2-cyano-3-(3,5-dichloro-4-fluorooxyanilino)prop-2-enoyl]carbamate
CID 170120348
ethyl N-[2-cyano-3-(2,6-difluoroanilino)prop-2-enoyl]carbamate
CID 70547626
ethyl N-[(E)-2-cyano-3-(2,4,6-trichloroanilino)prop-2-enoyl]carbamate
CID 13014428
ethane;ethene;ethyl N-[(Z)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamate
CID 144521542
methyl 2-[[2-cyano-3-(ethoxycarbonylamino)-3-oxoprop-1-enyl]amino]thiophene-3-carboxylate
CID 3274265
ethyl N-[(Z)-3-(N-amino-2,3,4,5,6-pentafluoroanilino)-2-cyanoprop-2-enoyl]carbamate
CID 88723933
ethyl N-[1-cyano-2,2-bis(methylamino)ethenyl]carbamate
CID 2829864

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(Z)-2-cyano-3-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]prop-2-enoyl]carbamate?
The IUPAC name of ethyl N-[(Z)-2-cyano-3-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]prop-2-enoyl]carbamate (CID 6373903) is ethyl N-[(Z)-2-cyano-3-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]prop-2-enoyl]carbamate.
What is the SMILES notation for ethyl N-[(Z)-2-cyano-3-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]prop-2-enoyl]carbamate?
The canonical SMILES for ethyl N-[(Z)-2-cyano-3-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]prop-2-enoyl]carbamate is CCOC(=O)NC(=O)/C(C#N)=C\NC(C(=O)NC)C(C)(C)C.
What is the InChIKey of ethyl N-[(Z)-2-cyano-3-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]prop-2-enoyl]carbamate?
The InChIKey is VDFOTILIJNQMGO-HJWRWDBZSA-N. The full InChI is InChI=1S/C14H22N4O4/c1-6-22-13(21)18-11(19)9(7-15)8-17-10(12(20)16-5)14(2,3)4/h8,10,17H,6H2,1-5H3,(H,16,20)(H,18,19,21)/b9-8-.
What are the key properties of ethyl N-[(Z)-2-cyano-3-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]prop-2-enoyl]carbamate?
ethyl N-[(Z)-2-cyano-3-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]prop-2-enoyl]carbamate has a molecular weight of 310.35 g/mol, XLogP of 0.42, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(Z)-2-cyano-3-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]prop-2-enoyl]carbamate is sourced from PubChem (CID 6373903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).