methyl 3-[3-(dimethylamino)pyrrolidin-1-yl]prop-2-enoate

C10H18N2O2 — CID 79896520

IUPACmethyl 3-[3-(dimethylamino)pyrrolidin-1-yl]prop-2-enoate
SMILESCOC(=O)C=CN1CCC(N(C)C)C1
InChIInChI=1S/C10H18N2O2/c1-11(2)9-4-6-12(8-9)7-5-10(13)14-3/h5,7,9H,4,6,8H2,1-3H3
InChIKeyLQMQTOURRNRMPC-UHFFFAOYSA-N
MW198.27 g/mol
LogP0.31
Rot. Bonds3

About methyl 3-[3-(dimethylamino)pyrrolidin-1-yl]prop-2-enoate

methyl 3-[3-(dimethylamino)pyrrolidin-1-yl]prop-2-enoate (PubChem CID 79896520) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is methyl 3-[3-(dimethylamino)pyrrolidin-1-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[3-(dimethylamino)pyrrolidin-1-yl]prop-2-enoate
PubChem CID79896520
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Namemethyl 3-[3-(dimethylamino)pyrrolidin-1-yl]prop-2-enoate
SMILESCOC(=O)C=CN1CCC(N(C)C)C1
InChIInChI=1S/C10H18N2O2/c1-11(2)9-4-6-12(8-9)7-5-10(13)14-3/h5,7,9H,4,6,8H2,1-3H3
InChIKeyLQMQTOURRNRMPC-UHFFFAOYSA-N
XLogP0.31
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(dimethylamino)pyrrolidin-1-yl]prop-2-enoate?
The IUPAC name of methyl 3-[3-(dimethylamino)pyrrolidin-1-yl]prop-2-enoate (CID 79896520) is methyl 3-[3-(dimethylamino)pyrrolidin-1-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-[3-(dimethylamino)pyrrolidin-1-yl]prop-2-enoate?
The canonical SMILES for methyl 3-[3-(dimethylamino)pyrrolidin-1-yl]prop-2-enoate is COC(=O)C=CN1CCC(N(C)C)C1.
What is the InChIKey of methyl 3-[3-(dimethylamino)pyrrolidin-1-yl]prop-2-enoate?
The InChIKey is LQMQTOURRNRMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-11(2)9-4-6-12(8-9)7-5-10(13)14-3/h5,7,9H,4,6,8H2,1-3H3.
What are the key properties of methyl 3-[3-(dimethylamino)pyrrolidin-1-yl]prop-2-enoate?
methyl 3-[3-(dimethylamino)pyrrolidin-1-yl]prop-2-enoate has a molecular weight of 198.27 g/mol, XLogP of 0.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(dimethylamino)pyrrolidin-1-yl]prop-2-enoate is sourced from PubChem (CID 79896520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).