methyl (E)-3-(oxan-3-ylmethylamino)prop-2-enoate

C10H17NO3 — CID 103242265

IUPACmethyl (E)-3-(oxan-3-ylmethylamino)prop-2-enoate
SMILESCOC(=O)/C=C/NCC1CCCOC1
InChIInChI=1S/C10H17NO3/c1-13-10(12)4-5-11-7-9-3-2-6-14-8-9/h4-5,9,11H,2-3,6-8H2,1H3/b5-4+
InChIKeyBLIVFDXWBBMBPA-SNAWJCMRSA-N
MW199.25 g/mol
LogP0.69
Rot. Bonds4

About methyl (E)-3-(oxan-3-ylmethylamino)prop-2-enoate

methyl (E)-3-(oxan-3-ylmethylamino)prop-2-enoate (PubChem CID 103242265) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is methyl (E)-3-(oxan-3-ylmethylamino)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(oxan-3-ylmethylamino)prop-2-enoate
PubChem CID103242265
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Namemethyl (E)-3-(oxan-3-ylmethylamino)prop-2-enoate
SMILESCOC(=O)/C=C/NCC1CCCOC1
InChIInChI=1S/C10H17NO3/c1-13-10(12)4-5-11-7-9-3-2-6-14-8-9/h4-5,9,11H,2-3,6-8H2,1H3/b5-4+
InChIKeyBLIVFDXWBBMBPA-SNAWJCMRSA-N
XLogP0.69
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.69
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-(oxan-3-ylmethylamino)prop-2-enoate?
The IUPAC name of methyl (E)-3-(oxan-3-ylmethylamino)prop-2-enoate (CID 103242265) is methyl (E)-3-(oxan-3-ylmethylamino)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(oxan-3-ylmethylamino)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(oxan-3-ylmethylamino)prop-2-enoate is COC(=O)/C=C/NCC1CCCOC1.
What is the InChIKey of methyl (E)-3-(oxan-3-ylmethylamino)prop-2-enoate?
The InChIKey is BLIVFDXWBBMBPA-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H17NO3/c1-13-10(12)4-5-11-7-9-3-2-6-14-8-9/h4-5,9,11H,2-3,6-8H2,1H3/b5-4+.
What are the key properties of methyl (E)-3-(oxan-3-ylmethylamino)prop-2-enoate?
methyl (E)-3-(oxan-3-ylmethylamino)prop-2-enoate has a molecular weight of 199.25 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(oxan-3-ylmethylamino)prop-2-enoate is sourced from PubChem (CID 103242265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).