butyl 4-(2-methylpropylamino)-4-oxobut-2-enoate

C12H21NO3 — CID 54177846

IUPACbutyl 4-(2-methylpropylamino)-4-oxobut-2-enoate
SMILESCCCCOC(=O)C=CC(=O)NCC(C)C
InChIInChI=1S/C12H21NO3/c1-4-5-8-16-12(15)7-6-11(14)13-9-10(2)3/h6-7,10H,4-5,8-9H2,1-3H3,(H,13,14)
InChIKeyOZRSWIJTNAZEML-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.66
Rot. Bonds7

About butyl 4-(2-methylpropylamino)-4-oxobut-2-enoate

butyl 4-(2-methylpropylamino)-4-oxobut-2-enoate (PubChem CID 54177846) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is butyl 4-(2-methylpropylamino)-4-oxobut-2-enoate.

Molecular Properties

Compound Namebutyl 4-(2-methylpropylamino)-4-oxobut-2-enoate
PubChem CID54177846
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Namebutyl 4-(2-methylpropylamino)-4-oxobut-2-enoate
SMILESCCCCOC(=O)C=CC(=O)NCC(C)C
InChIInChI=1S/C12H21NO3/c1-4-5-8-16-12(15)7-6-11(14)13-9-10(2)3/h6-7,10H,4-5,8-9H2,1-3H3,(H,13,14)
InChIKeyOZRSWIJTNAZEML-UHFFFAOYSA-N
XLogP1.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl (Z)-4-(dodecylamino)-4-oxobut-2-enoate
CID 139670311
methyl (E)-4-(2-methylpropylamino)-4-oxobut-2-enoate
CID 44603263
CID 57489595
CID 57489595
butane;dibutyl (Z)-but-2-enedioate;λ2-stannane
CID 173106858
butyl (E)-4-[(E)-4-butoxy-4-oxobut-2-enoyl]peroxy-4-oxobut-2-enoate
CID 139958378
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393
dibutyl (Z)-but-2-enedioate;ethane-1,2-diol
CID 175061979
(Z)-4-butoxy-4-oxobut-2-enoic acid
CID 175730618
4-O-(2-methylpropyl) 1-O-pentyl (E)-but-2-enedioate
CID 91725313
propyl (E)-4-oxo-4-[4-[[(E)-4-oxo-4-propoxybut-2-enoyl]amino]butylamino]but-2-enoate
CID 11793380
butyl 4-methylpent-2-enoate
CID 91012872
hexyl (Z)-4-(methylamino)-4-oxobut-2-enoate
CID 139644335

Frequently Asked Questions

What is the IUPAC name of butyl 4-(2-methylpropylamino)-4-oxobut-2-enoate?
The IUPAC name of butyl 4-(2-methylpropylamino)-4-oxobut-2-enoate (CID 54177846) is butyl 4-(2-methylpropylamino)-4-oxobut-2-enoate.
What is the SMILES notation for butyl 4-(2-methylpropylamino)-4-oxobut-2-enoate?
The canonical SMILES for butyl 4-(2-methylpropylamino)-4-oxobut-2-enoate is CCCCOC(=O)C=CC(=O)NCC(C)C.
What is the InChIKey of butyl 4-(2-methylpropylamino)-4-oxobut-2-enoate?
The InChIKey is OZRSWIJTNAZEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-4-5-8-16-12(15)7-6-11(14)13-9-10(2)3/h6-7,10H,4-5,8-9H2,1-3H3,(H,13,14).
What are the key properties of butyl 4-(2-methylpropylamino)-4-oxobut-2-enoate?
butyl 4-(2-methylpropylamino)-4-oxobut-2-enoate has a molecular weight of 227.30 g/mol, XLogP of 1.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(2-methylpropylamino)-4-oxobut-2-enoate is sourced from PubChem (CID 54177846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).