methyl (E)-3-[(1-methyl-2-oxopyrrolidin-3-yl)amino]prop-2-enoate

C9H14N2O3 — CID 106257568

IUPACmethyl (E)-3-[(1-methyl-2-oxopyrrolidin-3-yl)amino]prop-2-enoate
SMILESCOC(=O)/C=C/NC1CCN(C)C1=O
InChIInChI=1S/C9H14N2O3/c1-11-6-4-7(9(11)13)10-5-3-8(12)14-2/h3,5,7,10H,4,6H2,1-2H3/b5-3+
InChIKeyGLRYHEAPSFSZJA-HWKANZROSA-N
MW198.22 g/mol
LogP-0.51
Rot. Bonds3

About methyl (E)-3-[(1-methyl-2-oxopyrrolidin-3-yl)amino]prop-2-enoate

methyl (E)-3-[(1-methyl-2-oxopyrrolidin-3-yl)amino]prop-2-enoate (PubChem CID 106257568) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is methyl (E)-3-[(1-methyl-2-oxopyrrolidin-3-yl)amino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(1-methyl-2-oxopyrrolidin-3-yl)amino]prop-2-enoate
PubChem CID106257568
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Namemethyl (E)-3-[(1-methyl-2-oxopyrrolidin-3-yl)amino]prop-2-enoate
SMILESCOC(=O)/C=C/NC1CCN(C)C1=O
InChIInChI=1S/C9H14N2O3/c1-11-6-4-7(9(11)13)10-5-3-8(12)14-2/h3,5,7,10H,4,6H2,1-2H3/b5-3+
InChIKeyGLRYHEAPSFSZJA-HWKANZROSA-N
XLogP-0.51
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 5-0.51
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

methyl (E)-3-[(1-methyl-6-oxopiperidin-3-yl)amino]prop-2-enoate
CID 103252994
2-methoxy-N-(1-methyl-2-oxopyrrolidin-3-yl)propanamide
CID 103681220
(3S)-1-methyl-3-(methylamino)pyrrolidin-2-one
CID 94236128
methyl (2R)-2-cyclopropyl-2-[[(3R)-1-methyl-2-oxopyrrolidin-3-yl]amino]acetate
CID 99777253
2-hydroxy-2-methyl-N-(1-methyl-2-oxopyrrolidin-3-yl)propanamide
CID 106509766
tert-butyl N-(1-methyl-2-oxopyrrolidin-3-yl)carbamate
CID 68911736
methyl 2-hydroxy-2-methyl-3-[(1-methyl-2-oxopyrrolidin-3-yl)amino]propanoate
CID 106256600
methyl (E)-3-(2,3-dihydro-1H-inden-1-ylamino)prop-2-enoate
CID 103239478
1-ethyl-1-methyl-3-(1-methyl-2-oxopyrrolidin-3-yl)urea
CID 103683287
3-[(3-hydroxy-4-methoxybutyl)amino]-1-methylpyrrolidin-2-one
CID 106246688
5-hydroxy-N-(1-methyl-2-oxopyrrolidin-3-yl)pentanamide
CID 106259293
N,N-dimethyl-4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]piperidine-1-carboxamide
CID 103914469

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(1-methyl-2-oxopyrrolidin-3-yl)amino]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(1-methyl-2-oxopyrrolidin-3-yl)amino]prop-2-enoate (CID 106257568) is methyl (E)-3-[(1-methyl-2-oxopyrrolidin-3-yl)amino]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(1-methyl-2-oxopyrrolidin-3-yl)amino]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(1-methyl-2-oxopyrrolidin-3-yl)amino]prop-2-enoate is COC(=O)/C=C/NC1CCN(C)C1=O.
What is the InChIKey of methyl (E)-3-[(1-methyl-2-oxopyrrolidin-3-yl)amino]prop-2-enoate?
The InChIKey is GLRYHEAPSFSZJA-HWKANZROSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-11-6-4-7(9(11)13)10-5-3-8(12)14-2/h3,5,7,10H,4,6H2,1-2H3/b5-3+.
What are the key properties of methyl (E)-3-[(1-methyl-2-oxopyrrolidin-3-yl)amino]prop-2-enoate?
methyl (E)-3-[(1-methyl-2-oxopyrrolidin-3-yl)amino]prop-2-enoate has a molecular weight of 198.22 g/mol, XLogP of -0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(1-methyl-2-oxopyrrolidin-3-yl)amino]prop-2-enoate is sourced from PubChem (CID 106257568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).