methyl 2-ethyl-4-[(1-hydroxycyclobutyl)methylamino]but-2-enoate

C12H21NO3 — CID 103268373

IUPACmethyl 2-ethyl-4-[(1-hydroxycyclobutyl)methylamino]but-2-enoate
SMILESCCC(=CCNCC1(O)CCC1)C(=O)OC
InChIInChI=1S/C12H21NO3/c1-3-10(11(14)16-2)5-8-13-9-12(15)6-4-7-12/h5,13,15H,3-4,6-9H2,1-2H3
InChIKeyLJYJQTDXDILBMF-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.00
Rot. Bonds6

About methyl 2-ethyl-4-[(1-hydroxycyclobutyl)methylamino]but-2-enoate

methyl 2-ethyl-4-[(1-hydroxycyclobutyl)methylamino]but-2-enoate (PubChem CID 103268373) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is methyl 2-ethyl-4-[(1-hydroxycyclobutyl)methylamino]but-2-enoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-[(1-hydroxycyclobutyl)methylamino]but-2-enoate
PubChem CID103268373
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Namemethyl 2-ethyl-4-[(1-hydroxycyclobutyl)methylamino]but-2-enoate
SMILESCCC(=CCNCC1(O)CCC1)C(=O)OC
InChIInChI=1S/C12H21NO3/c1-3-10(11(14)16-2)5-8-13-9-12(15)6-4-7-12/h5,13,15H,3-4,6-9H2,1-2H3
InChIKeyLJYJQTDXDILBMF-UHFFFAOYSA-N
XLogP1.00
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

methyl 4-(cyclopropylmethylamino)-2-ethylbut-2-enoate
CID 103231152
methyl 2-ethyl-4-(2-pyrrolidin-1-ylethylamino)but-2-enoate
CID 103248832
methyl 4-[(2-amino-2-oxoethyl)amino]-2-ethylbut-2-enoate
CID 103235215
methyl 2-ethyl-4-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]but-2-enoate
CID 103239189
methyl 2-ethyl-4-[(2-methylcyclopropyl)methylamino]but-2-enoate
CID 103265291
methyl 4-[(4-amino-4-oxobutyl)amino]-2-ethylbut-2-enoate
CID 103239746
methyl 2-ethyl-4-[(2-hydroxycyclopentyl)methylamino]but-2-enoate
CID 103255169
methyl 4-[(3,3-dimethylcyclohexyl)amino]-2-ethylbut-2-enoate
CID 103259386
methyl 4-(tert-butylamino)-2-ethylbut-2-enoate
CID 103235173
methyl 2-ethyl-4-(3-methylsulfinylpropylamino)but-2-enoate
CID 103264976
methyl 2-ethyl-4-(4-methylsulfanylbutylamino)but-2-enoate
CID 103264046
methyl 2-ethyl-4-(2,2,3,3-tetrafluoropropylamino)but-2-enoate
CID 106294424

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-4-[(1-hydroxycyclobutyl)methylamino]but-2-enoate?
The IUPAC name of methyl 2-ethyl-4-[(1-hydroxycyclobutyl)methylamino]but-2-enoate (CID 103268373) is methyl 2-ethyl-4-[(1-hydroxycyclobutyl)methylamino]but-2-enoate.
What is the SMILES notation for methyl 2-ethyl-4-[(1-hydroxycyclobutyl)methylamino]but-2-enoate?
The canonical SMILES for methyl 2-ethyl-4-[(1-hydroxycyclobutyl)methylamino]but-2-enoate is CCC(=CCNCC1(O)CCC1)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-[(1-hydroxycyclobutyl)methylamino]but-2-enoate?
The InChIKey is LJYJQTDXDILBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-3-10(11(14)16-2)5-8-13-9-12(15)6-4-7-12/h5,13,15H,3-4,6-9H2,1-2H3.
What are the key properties of methyl 2-ethyl-4-[(1-hydroxycyclobutyl)methylamino]but-2-enoate?
methyl 2-ethyl-4-[(1-hydroxycyclobutyl)methylamino]but-2-enoate has a molecular weight of 227.30 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-[(1-hydroxycyclobutyl)methylamino]but-2-enoate is sourced from PubChem (CID 103268373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).