ethyl 2-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]prop-2-enoate

C12H23NO3 — CID 106149122

IUPACethyl 2-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]prop-2-enoate
SMILESC=C(CNCC(C)(C)CCO)C(=O)OCC
InChIInChI=1S/C12H23NO3/c1-5-16-11(15)10(2)8-13-9-12(3,4)6-7-14/h13-14H,2,5-9H2,1,3-4H3
InChIKeyQFPHVZCCQNAJHB-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.10
Rot. Bonds8

About ethyl 2-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]prop-2-enoate

ethyl 2-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]prop-2-enoate (PubChem CID 106149122) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is ethyl 2-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]prop-2-enoate
PubChem CID106149122
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nameethyl 2-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]prop-2-enoate
SMILESC=C(CNCC(C)(C)CCO)C(=O)OCC
InChIInChI=1S/C12H23NO3/c1-5-16-11(15)10(2)8-13-9-12(3,4)6-7-14/h13-14H,2,5-9H2,1,3-4H3
InChIKeyQFPHVZCCQNAJHB-UHFFFAOYSA-N
XLogP1.10
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]prop-2-enoate
CID 103256132
ethyl 2-(2,2-dimethylpentylamino)acetate
CID 115257590
ethyl 2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]prop-2-enoate
CID 103261510
propan-2-yl 2-[(4-hydroxy-2,2-dimethylbutyl)amino]acetate
CID 106146656
ethyl 2-[[(3-amino-2-hydroxy-3-oxopropyl)amino]methyl]prop-2-enoate
CID 106178121
ethyl 2-[(2,3-dihydroxypropylamino)methyl]prop-2-enoate
CID 103256238
ethyl 2-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]prop-2-enoate
CID 103269315
N-tert-butyl-2-[(4-hydroxy-2,2-dimethylbutyl)amino]acetamide
CID 106146940
ethyl 2-[(2-cyclobutylethylamino)methyl]prop-2-enoate
CID 103265214
ethyl 2-[(2,2-dimethylhydrazinyl)methyl]prop-2-enoate
CID 103261017
ethyl 2-(hydroxymethyl)prop-2-enoate;phosphoric acid
CID 87318044
ethyl 2-[[4-(dimethylamino)butylamino]methyl]prop-2-enoate
CID 103244790

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]prop-2-enoate (CID 106149122) is ethyl 2-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]prop-2-enoate is C=C(CNCC(C)(C)CCO)C(=O)OCC.
What is the InChIKey of ethyl 2-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]prop-2-enoate?
The InChIKey is QFPHVZCCQNAJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-5-16-11(15)10(2)8-13-9-12(3,4)6-7-14/h13-14H,2,5-9H2,1,3-4H3.
What are the key properties of ethyl 2-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]prop-2-enoate?
ethyl 2-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]prop-2-enoate has a molecular weight of 229.32 g/mol, XLogP of 1.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]prop-2-enoate is sourced from PubChem (CID 106149122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).