butan-2-yl (Z)-4-oxo-4-(propylamino)but-2-enoate

C11H19NO3 — CID 139690830

IUPACbutan-2-yl (Z)-4-oxo-4-(propylamino)but-2-enoate
SMILESCCCNC(=O)/C=C\C(=O)OC(C)CC
InChIInChI=1S/C11H19NO3/c1-4-8-12-10(13)6-7-11(14)15-9(3)5-2/h6-7,9H,4-5,8H2,1-3H3,(H,12,13)/b7-6-
InChIKeyHEBBOSRUOZPBSS-SREVYHEPSA-N
MW213.28 g/mol
LogP1.41
Rot. Bonds6

About butan-2-yl (Z)-4-oxo-4-(propylamino)but-2-enoate

butan-2-yl (Z)-4-oxo-4-(propylamino)but-2-enoate (PubChem CID 139690830) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is butan-2-yl (Z)-4-oxo-4-(propylamino)but-2-enoate.

Molecular Properties

Compound Namebutan-2-yl (Z)-4-oxo-4-(propylamino)but-2-enoate
PubChem CID139690830
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Namebutan-2-yl (Z)-4-oxo-4-(propylamino)but-2-enoate
SMILESCCCNC(=O)/C=C\C(=O)OC(C)CC
InChIInChI=1S/C11H19NO3/c1-4-8-12-10(13)6-7-11(14)15-9(3)5-2/h6-7,9H,4-5,8H2,1-3H3,(H,12,13)/b7-6-
InChIKeyHEBBOSRUOZPBSS-SREVYHEPSA-N
XLogP1.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[4-oxo-4-(propylamino)but-2-enoyl]carbamate
CID 58159323
butan-2-yl 3-methoxyprop-2-enoate
CID 74018995
[(2R)-pentan-2-yl] (Z)-4-(carbamoylamino)-4-oxobut-2-enoate
CID 98475365
1-aminododecyl (Z)-4-(dodecylamino)-4-oxobut-2-enoate
CID 87987439
butan-2-yl (Z)-3-phenylprop-2-enoate;N-dodecylprop-2-enamide
CID 158903845
4-O-butan-2-yl 1-O-cyclopentyl (E)-but-2-enedioate
CID 150067611
propyl (E)-4-oxo-4-[4-[[(E)-4-oxo-4-propoxybut-2-enoyl]amino]butylamino]but-2-enoate
CID 11793380
methyl (Z)-4-(hexylamino)-4-oxobut-2-enoate
CID 6442503
butane;dipropan-2-yl (E)-but-2-enedioate
CID 90185025
propan-2-yl (E)-4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobut-2-enoate
CID 59532990
CID 172734708
CID 172734708
N-propylhex-2-enamide
CID 88538823

Frequently Asked Questions

What is the IUPAC name of butan-2-yl (Z)-4-oxo-4-(propylamino)but-2-enoate?
The IUPAC name of butan-2-yl (Z)-4-oxo-4-(propylamino)but-2-enoate (CID 139690830) is butan-2-yl (Z)-4-oxo-4-(propylamino)but-2-enoate.
What is the SMILES notation for butan-2-yl (Z)-4-oxo-4-(propylamino)but-2-enoate?
The canonical SMILES for butan-2-yl (Z)-4-oxo-4-(propylamino)but-2-enoate is CCCNC(=O)/C=C\C(=O)OC(C)CC.
What is the InChIKey of butan-2-yl (Z)-4-oxo-4-(propylamino)but-2-enoate?
The InChIKey is HEBBOSRUOZPBSS-SREVYHEPSA-N. The full InChI is InChI=1S/C11H19NO3/c1-4-8-12-10(13)6-7-11(14)15-9(3)5-2/h6-7,9H,4-5,8H2,1-3H3,(H,12,13)/b7-6-.
What are the key properties of butan-2-yl (Z)-4-oxo-4-(propylamino)but-2-enoate?
butan-2-yl (Z)-4-oxo-4-(propylamino)but-2-enoate has a molecular weight of 213.28 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl (Z)-4-oxo-4-(propylamino)but-2-enoate is sourced from PubChem (CID 139690830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).