methyl (E)-3-[(1-methylpyrrolidin-3-yl)methylamino]prop-2-enoate

C10H18N2O2 — CID 103239678

IUPACmethyl (E)-3-[(1-methylpyrrolidin-3-yl)methylamino]prop-2-enoate
SMILESCOC(=O)/C=C/NCC1CCN(C)C1
InChIInChI=1S/C10H18N2O2/c1-12-6-4-9(8-12)7-11-5-3-10(13)14-2/h3,5,9,11H,4,6-8H2,1-2H3/b5-3+
InChIKeyDXNHBLDYUFJFID-HWKANZROSA-N
MW198.27 g/mol
LogP0.21
Rot. Bonds4

About methyl (E)-3-[(1-methylpyrrolidin-3-yl)methylamino]prop-2-enoate

methyl (E)-3-[(1-methylpyrrolidin-3-yl)methylamino]prop-2-enoate (PubChem CID 103239678) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is methyl (E)-3-[(1-methylpyrrolidin-3-yl)methylamino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(1-methylpyrrolidin-3-yl)methylamino]prop-2-enoate
PubChem CID103239678
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Namemethyl (E)-3-[(1-methylpyrrolidin-3-yl)methylamino]prop-2-enoate
SMILESCOC(=O)/C=C/NCC1CCN(C)C1
InChIInChI=1S/C10H18N2O2/c1-12-6-4-9(8-12)7-11-5-3-10(13)14-2/h3,5,9,11H,4,6-8H2,1-2H3/b5-3+
InChIKeyDXNHBLDYUFJFID-HWKANZROSA-N
XLogP0.21
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 50.21
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-[2-(1-methylpiperidin-4-yl)ethylamino]prop-2-enoate
CID 103266972
methyl (E)-3-[(3-hydroxycyclobutyl)methylamino]prop-2-enoate
CID 103255716
methyl (Z)-4-(1-methylpiperidin-4-yl)but-2-enoate
CID 117266148
ethane;N-[(1-methylpyrrolidin-3-yl)methyl]formamide
CID 145231026
methyl (Z)-3-(1-methylpiperidin-3-yl)prop-2-enoate
CID 117266160
1-(1-methylpiperidin-3-yl)-N-[(1-methylpyrrolidin-3-yl)methyl]methanamine
CID 62659433
methyl 2-methyl-3-(1-methylpyrrolidin-3-yl)propanoate
CID 83980575
methyl 2-methyl-4-[(1-methylpiperidin-3-yl)methylamino]but-2-enoate
CID 103244427
N,N'-bis[(1-methylpyrrolidin-3-yl)methyl]-3-oxopentanediamide
CID 20664945
4-[(1-methylpyrrolidin-3-yl)methylamino]butan-2-one
CID 115235752
1-cyclopentyl-3-[(1-methylpyrrolidin-3-yl)methyl]urea
CID 110749371
methyl (E)-3-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]prop-2-enoate
CID 103263221

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(1-methylpyrrolidin-3-yl)methylamino]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(1-methylpyrrolidin-3-yl)methylamino]prop-2-enoate (CID 103239678) is methyl (E)-3-[(1-methylpyrrolidin-3-yl)methylamino]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(1-methylpyrrolidin-3-yl)methylamino]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(1-methylpyrrolidin-3-yl)methylamino]prop-2-enoate is COC(=O)/C=C/NCC1CCN(C)C1.
What is the InChIKey of methyl (E)-3-[(1-methylpyrrolidin-3-yl)methylamino]prop-2-enoate?
The InChIKey is DXNHBLDYUFJFID-HWKANZROSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-12-6-4-9(8-12)7-11-5-3-10(13)14-2/h3,5,9,11H,4,6-8H2,1-2H3/b5-3+.
What are the key properties of methyl (E)-3-[(1-methylpyrrolidin-3-yl)methylamino]prop-2-enoate?
methyl (E)-3-[(1-methylpyrrolidin-3-yl)methylamino]prop-2-enoate has a molecular weight of 198.27 g/mol, XLogP of 0.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(1-methylpyrrolidin-3-yl)methylamino]prop-2-enoate is sourced from PubChem (CID 103239678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).