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

C10H17NO3 — CID 102782152

IUPACmethyl (E)-3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]prop-2-enoate
SMILESCOC(=O)/C=C/N1CCC(C)C1CO
InChIInChI=1S/C10H17NO3/c1-8-3-5-11(9(8)7-12)6-4-10(13)14-2/h4,6,8-9,12H,3,5,7H2,1-2H3/b6-4+
InChIKeyPHBPSLCYTQKESH-GQCTYLIASA-N
MW199.25 g/mol
LogP0.38
Rot. Bonds3

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

methyl (E)-3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]prop-2-enoate (PubChem CID 102782152) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is methyl (E)-3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]prop-2-enoate
PubChem CID102782152
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Namemethyl (E)-3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]prop-2-enoate
SMILESCOC(=O)/C=C/N1CCC(C)C1CO
InChIInChI=1S/C10H17NO3/c1-8-3-5-11(9(8)7-12)6-4-10(13)14-2/h4,6,8-9,12H,3,5,7H2,1-2H3/b6-4+
InChIKeyPHBPSLCYTQKESH-GQCTYLIASA-N
XLogP0.38
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.38
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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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]prop-2-enoate (CID 102782152) is methyl (E)-3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]prop-2-enoate is COC(=O)/C=C/N1CCC(C)C1CO.
What is the InChIKey of methyl (E)-3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]prop-2-enoate?
The InChIKey is PHBPSLCYTQKESH-GQCTYLIASA-N. The full InChI is InChI=1S/C10H17NO3/c1-8-3-5-11(9(8)7-12)6-4-10(13)14-2/h4,6,8-9,12H,3,5,7H2,1-2H3/b6-4+.
What are the key properties of methyl (E)-3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]prop-2-enoate?
methyl (E)-3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]prop-2-enoate has a molecular weight of 199.25 g/mol, XLogP of 0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]prop-2-enoate is sourced from PubChem (CID 102782152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).