[2-hydroxy-3-(2-hydroxyethylamino)propyl] 2-methylprop-2-enoate

C9H17NO4 — CID 58999382

IUPAC[2-hydroxy-3-(2-hydroxyethylamino)propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)CNCCO
InChIInChI=1S/C9H17NO4/c1-7(2)9(13)14-6-8(12)5-10-3-4-11/h8,10-12H,1,3-6H2,2H3
InChIKeyMVUGWIPSMLEKJD-UHFFFAOYSA-N
MW203.24 g/mol
LogP-0.95
Rot. Bonds7

About [2-hydroxy-3-(2-hydroxyethylamino)propyl] 2-methylprop-2-enoate

[2-hydroxy-3-(2-hydroxyethylamino)propyl] 2-methylprop-2-enoate (PubChem CID 58999382) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is [2-hydroxy-3-(2-hydroxyethylamino)propyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-hydroxy-3-(2-hydroxyethylamino)propyl] 2-methylprop-2-enoate
PubChem CID58999382
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name[2-hydroxy-3-(2-hydroxyethylamino)propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)CNCCO
InChIInChI=1S/C9H17NO4/c1-7(2)9(13)14-6-8(12)5-10-3-4-11/h8,10-12H,1,3-6H2,2H3
InChIKeyMVUGWIPSMLEKJD-UHFFFAOYSA-N
XLogP-0.95
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 5-0.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-(2-hydroxyethylamino)propyl] 2-methylprop-2-enoate?
The IUPAC name of [2-hydroxy-3-(2-hydroxyethylamino)propyl] 2-methylprop-2-enoate (CID 58999382) is [2-hydroxy-3-(2-hydroxyethylamino)propyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-hydroxy-3-(2-hydroxyethylamino)propyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-hydroxy-3-(2-hydroxyethylamino)propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(O)CNCCO.
What is the InChIKey of [2-hydroxy-3-(2-hydroxyethylamino)propyl] 2-methylprop-2-enoate?
The InChIKey is MVUGWIPSMLEKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4/c1-7(2)9(13)14-6-8(12)5-10-3-4-11/h8,10-12H,1,3-6H2,2H3.
What are the key properties of [2-hydroxy-3-(2-hydroxyethylamino)propyl] 2-methylprop-2-enoate?
[2-hydroxy-3-(2-hydroxyethylamino)propyl] 2-methylprop-2-enoate has a molecular weight of 203.24 g/mol, XLogP of -0.95, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-(2-hydroxyethylamino)propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 58999382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).