ethyl 2-[(2,3-dihydroxypropylamino)methyl]prop-2-enoate

C9H17NO4 — CID 103256238

IUPACethyl 2-[(2,3-dihydroxypropylamino)methyl]prop-2-enoate
SMILESC=C(CNCC(O)CO)C(=O)OCC
InChIInChI=1S/C9H17NO4/c1-3-14-9(13)7(2)4-10-5-8(12)6-11/h8,10-12H,2-6H2,1H3
InChIKeyHFOCYUKLNMEFAY-UHFFFAOYSA-N
MW203.24 g/mol
LogP-0.95
Rot. Bonds7

About ethyl 2-[(2,3-dihydroxypropylamino)methyl]prop-2-enoate

ethyl 2-[(2,3-dihydroxypropylamino)methyl]prop-2-enoate (PubChem CID 103256238) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is ethyl 2-[(2,3-dihydroxypropylamino)methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(2,3-dihydroxypropylamino)methyl]prop-2-enoate
PubChem CID103256238
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Nameethyl 2-[(2,3-dihydroxypropylamino)methyl]prop-2-enoate
SMILESC=C(CNCC(O)CO)C(=O)OCC
InChIInChI=1S/C9H17NO4/c1-3-14-9(13)7(2)4-10-5-8(12)6-11/h8,10-12H,2-6H2,1H3
InChIKeyHFOCYUKLNMEFAY-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[(3-amino-2-hydroxy-3-oxopropyl)amino]methyl]prop-2-enoate
CID 106178121
2-[(2,3-dihydroxypropylamino)methyl]prop-2-enoic acid
CID 103256228
ethyl 2-[(2,2-dicyclopropylethylamino)methyl]prop-2-enoate
CID 103254926
ethyl 2-[(2-methylsulfinylpropylamino)methyl]prop-2-enoate
CID 103265743
ethyl 2-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]prop-2-enoate
CID 103249346
ethyl 2-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]prop-2-enoate
CID 106149122
2-(2,3-dihydroxypropylamino)-N,N-dimethylacetamide
CID 60901605
ethyl 2-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]prop-2-enoate
CID 103269315
2-[[(2S)-2,3-dihydroxypropyl]amino]ethyl 2-methylprop-2-enoate
CID 163863615
ethyl 2-[(2,2-dimethylhydrazinyl)methyl]prop-2-enoate
CID 103261017
ethyl 2-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]prop-2-enoate
CID 103256132
ethyl 2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]prop-2-enoate
CID 103261510

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,3-dihydroxypropylamino)methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(2,3-dihydroxypropylamino)methyl]prop-2-enoate (CID 103256238) is ethyl 2-[(2,3-dihydroxypropylamino)methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(2,3-dihydroxypropylamino)methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(2,3-dihydroxypropylamino)methyl]prop-2-enoate is C=C(CNCC(O)CO)C(=O)OCC.
What is the InChIKey of ethyl 2-[(2,3-dihydroxypropylamino)methyl]prop-2-enoate?
The InChIKey is HFOCYUKLNMEFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4/c1-3-14-9(13)7(2)4-10-5-8(12)6-11/h8,10-12H,2-6H2,1H3.
What are the key properties of ethyl 2-[(2,3-dihydroxypropylamino)methyl]prop-2-enoate?
ethyl 2-[(2,3-dihydroxypropylamino)methyl]prop-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 ethyl 2-[(2,3-dihydroxypropylamino)methyl]prop-2-enoate is sourced from PubChem (CID 103256238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).