methyl (E)-4-[ethyl(pyrrolidin-3-yl)amino]-4-oxobut-2-enoate

C11H18N2O3 — CID 165440340

IUPACmethyl (E)-4-[ethyl(pyrrolidin-3-yl)amino]-4-oxobut-2-enoate
SMILESCCN(C(=O)/C=C/C(=O)OC)C1CCNC1
InChIInChI=1S/C11H18N2O3/c1-3-13(9-6-7-12-8-9)10(14)4-5-11(15)16-2/h4-5,9,12H,3,6-8H2,1-2H3/b5-4+
InChIKeyJQUKEHXTDRPLRJ-SNAWJCMRSA-N
MW226.28 g/mol
LogP-0.07
Rot. Bonds4

About methyl (E)-4-[ethyl(pyrrolidin-3-yl)amino]-4-oxobut-2-enoate

methyl (E)-4-[ethyl(pyrrolidin-3-yl)amino]-4-oxobut-2-enoate (PubChem CID 165440340) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is methyl (E)-4-[ethyl(pyrrolidin-3-yl)amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[ethyl(pyrrolidin-3-yl)amino]-4-oxobut-2-enoate
PubChem CID165440340
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Namemethyl (E)-4-[ethyl(pyrrolidin-3-yl)amino]-4-oxobut-2-enoate
SMILESCCN(C(=O)/C=C/C(=O)OC)C1CCNC1
InChIInChI=1S/C11H18N2O3/c1-3-13(9-6-7-12-8-9)10(14)4-5-11(15)16-2/h4-5,9,12H,3,6-8H2,1-2H3/b5-4+
InChIKeyJQUKEHXTDRPLRJ-SNAWJCMRSA-N
XLogP-0.07
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-ethyl-N-pyrrolidin-3-ylbut-2-enamide
CID 63299656
N-ethyl-N-pyrrolidin-3-ylhexa-2,4-dienamide
CID 76994777
ethyl N-ethyl-N-pyrrolidin-3-ylcarbamate
CID 60805526
methyl (E)-4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]-piperidin-4-ylamino]-4-oxobut-2-enoate
CID 67310649
methyl N-ethyl-N-piperidin-4-ylcarbamate;hydrochloride
CID 155407834
3-chloro-N-ethyl-N-pyrrolidin-3-ylpropanamide
CID 165439782
N,2-diethyl-N-pyrrolidin-3-ylbutanamide
CID 60805502
2-cyclohexyl-N-ethyl-N-pyrrolidin-3-ylacetamide
CID 60807538
N-cyclohexyl-N-ethyl-2-[methyl(pyrrolidin-3-yl)amino]acetamide;hydrochloride
CID 119923071
3-cyclopropyl-1-propyl-1-pyrrolidin-3-ylurea
CID 62699859
methyl 2-[ethyl(pyrrolidin-3-yl)amino]propanoate
CID 63299827
N-ethyl-2-methyl-N-pyrrolidin-3-ylcyclopentane-1-carboxamide
CID 107176120

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[ethyl(pyrrolidin-3-yl)amino]-4-oxobut-2-enoate?
The IUPAC name of methyl (E)-4-[ethyl(pyrrolidin-3-yl)amino]-4-oxobut-2-enoate (CID 165440340) is methyl (E)-4-[ethyl(pyrrolidin-3-yl)amino]-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-4-[ethyl(pyrrolidin-3-yl)amino]-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-4-[ethyl(pyrrolidin-3-yl)amino]-4-oxobut-2-enoate is CCN(C(=O)/C=C/C(=O)OC)C1CCNC1.
What is the InChIKey of methyl (E)-4-[ethyl(pyrrolidin-3-yl)amino]-4-oxobut-2-enoate?
The InChIKey is JQUKEHXTDRPLRJ-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-3-13(9-6-7-12-8-9)10(14)4-5-11(15)16-2/h4-5,9,12H,3,6-8H2,1-2H3/b5-4+.
What are the key properties of methyl (E)-4-[ethyl(pyrrolidin-3-yl)amino]-4-oxobut-2-enoate?
methyl (E)-4-[ethyl(pyrrolidin-3-yl)amino]-4-oxobut-2-enoate has a molecular weight of 226.28 g/mol, XLogP of -0.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[ethyl(pyrrolidin-3-yl)amino]-4-oxobut-2-enoate is sourced from PubChem (CID 165440340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).