methyl (E)-4-oxo-4-(propylamino)but-2-enoate

C8H13NO3 — CID 15334736

IUPACmethyl (E)-4-oxo-4-(propylamino)but-2-enoate
SMILESCCCNC(=O)/C=C/C(=O)OC
InChIInChI=1S/C8H13NO3/c1-3-6-9-7(10)4-5-8(11)12-2/h4-5H,3,6H2,1-2H3,(H,9,10)/b5-4+
InChIKeyOLVIWOSSWCLGRW-SNAWJCMRSA-N
MW171.20 g/mol
LogP0.24
Rot. Bonds4

About methyl (E)-4-oxo-4-(propylamino)but-2-enoate

methyl (E)-4-oxo-4-(propylamino)but-2-enoate (PubChem CID 15334736) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is methyl (E)-4-oxo-4-(propylamino)but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-oxo-4-(propylamino)but-2-enoate
PubChem CID15334736
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Namemethyl (E)-4-oxo-4-(propylamino)but-2-enoate
SMILESCCCNC(=O)/C=C/C(=O)OC
InChIInChI=1S/C8H13NO3/c1-3-6-9-7(10)4-5-8(11)12-2/h4-5H,3,6H2,1-2H3,(H,9,10)/b5-4+
InChIKeyOLVIWOSSWCLGRW-SNAWJCMRSA-N
XLogP0.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (E)-4-oxo-4-(propylamino)but-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-Propylmaleamic acid
CID 6020063
N-n-Propylmaleamic acid
CID 5369197
methyl N-tetradecyl-maleamate
CID 129727598
N-normal-butyl maleamic acid
CID 5355547
Methyl N-butylmaleamate
CID 1820307
(E)-4-(butylamino)-4-oxobut-2-enoic acid
CID 5875651
Maleamic acid, N-hexyl-, methyl ester
CID 6442503
4-(Butylamino)-4-oxobut-2-enoic acid
CID 97787
4-Oxo-4-(propylamino)but-2-enoic acid
CID 98250
(Z)-4-((3-methoxypropyl)amino)-4-oxobut-2-enoic acid
CID 1678786
4-(3-Methoxypropylamino)-4-oxobut-2-enoic acid
CID 3628260
ethyl (E)-4-[2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]ethylamino]-4-oxobut-2-enoate
CID 139053258

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-oxo-4-(propylamino)but-2-enoate?
The IUPAC name of methyl (E)-4-oxo-4-(propylamino)but-2-enoate (CID 15334736) is methyl (E)-4-oxo-4-(propylamino)but-2-enoate.
What is the SMILES notation for methyl (E)-4-oxo-4-(propylamino)but-2-enoate?
The canonical SMILES for methyl (E)-4-oxo-4-(propylamino)but-2-enoate is CCCNC(=O)/C=C/C(=O)OC.
What is the InChIKey of methyl (E)-4-oxo-4-(propylamino)but-2-enoate?
The InChIKey is OLVIWOSSWCLGRW-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H13NO3/c1-3-6-9-7(10)4-5-8(11)12-2/h4-5H,3,6H2,1-2H3,(H,9,10)/b5-4+.
What are the key properties of methyl (E)-4-oxo-4-(propylamino)but-2-enoate?
methyl (E)-4-oxo-4-(propylamino)but-2-enoate has a molecular weight of 171.20 g/mol, XLogP of 0.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-oxo-4-(propylamino)but-2-enoate is sourced from PubChem (CID 15334736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).