(4,5-dimethyl-2-oxooxolan-3-yl) 2-aminoprop-2-enoate

C9H13NO4 — CID 163912374

IUPAC(4,5-dimethyl-2-oxooxolan-3-yl) 2-aminoprop-2-enoate
SMILESC=C(N)C(=O)OC1C(=O)OC(C)C1C
InChIInChI=1S/C9H13NO4/c1-4-6(3)13-9(12)7(4)14-8(11)5(2)10/h4,6-7H,2,10H2,1,3H3
InChIKeyQTGGMPFMFBQAKB-UHFFFAOYSA-N
MW199.21 g/mol
LogP-0.05
Rot. Bonds2

About (4,5-dimethyl-2-oxooxolan-3-yl) 2-aminoprop-2-enoate

(4,5-dimethyl-2-oxooxolan-3-yl) 2-aminoprop-2-enoate (PubChem CID 163912374) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is (4,5-dimethyl-2-oxooxolan-3-yl) 2-aminoprop-2-enoate.

Molecular Properties

Compound Name(4,5-dimethyl-2-oxooxolan-3-yl) 2-aminoprop-2-enoate
PubChem CID163912374
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name(4,5-dimethyl-2-oxooxolan-3-yl) 2-aminoprop-2-enoate
SMILESC=C(N)C(=O)OC1C(=O)OC(C)C1C
InChIInChI=1S/C9H13NO4/c1-4-6(3)13-9(12)7(4)14-8(11)5(2)10/h4,6-7H,2,10H2,1,3H3
InChIKeyQTGGMPFMFBQAKB-UHFFFAOYSA-N
XLogP-0.05
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S,5S)-3-amino-4,5-dimethyloxolan-2-one;(3R,4S,5R)-3-amino-4,5-dimethyloxolan-2-one;(3R,4R,5S)-3-amino-4,5-dimethyloxolan-2-one;(3R,4R,5R)-3-amino-4,5-dimethyloxolan-2-one
CID 161481341
(3S,4R,5R)-3-hydroxy-4,5-dimethyloxolan-2-one
CID 130927474
(3,4-dimethyl-5-oxooxolan-2-yl) 2-methylprop-2-enoate
CID 59460099
(3R,4R,5R,6R)-4-hydroxy-3,5,6-trimethyloxan-2-one
CID 58594793
[4-(iodomethyl)-5-methyl-2-oxooxolan-3-yl] prop-2-enoate
CID 166810428
[2-(4,6-dimethyl-2-oxooxan-3-yl)oxy-2-oxoethyl] 2-methylprop-2-enoate
CID 141250973
(2-methyl-3-methylidene-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylprop-2-enoate
CID 89057256
ethyl (2R,3S,4S)-4-amino-2-methyl-5-oxooxolane-3-carboxylate
CID 22851703
[2-oxo-2-[(3,3,6-trimethyl-4-oxo-2,3a,6,6a-tetrahydrofuro[3,4-b]furan-2-yl)oxy]ethyl] 2-methylprop-2-enoate
CID 89132918
[(2S,3R,8S)-8-amino-2-methyl-9-oxooxonan-3-yl] cyclopentanecarboxylate
CID 130205012
tert-butyl 6-methyl-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-4-oxo-3,3a,6,6a-tetrahydro-2H-furo[2,3-c]furan-3-carboxylate
CID 89132880
(3S,4S)-3,4-dimethyloxetan-2-one
CID 12501630

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethyl-2-oxooxolan-3-yl) 2-aminoprop-2-enoate?
The IUPAC name of (4,5-dimethyl-2-oxooxolan-3-yl) 2-aminoprop-2-enoate (CID 163912374) is (4,5-dimethyl-2-oxooxolan-3-yl) 2-aminoprop-2-enoate.
What is the SMILES notation for (4,5-dimethyl-2-oxooxolan-3-yl) 2-aminoprop-2-enoate?
The canonical SMILES for (4,5-dimethyl-2-oxooxolan-3-yl) 2-aminoprop-2-enoate is C=C(N)C(=O)OC1C(=O)OC(C)C1C.
What is the InChIKey of (4,5-dimethyl-2-oxooxolan-3-yl) 2-aminoprop-2-enoate?
The InChIKey is QTGGMPFMFBQAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c1-4-6(3)13-9(12)7(4)14-8(11)5(2)10/h4,6-7H,2,10H2,1,3H3.
What are the key properties of (4,5-dimethyl-2-oxooxolan-3-yl) 2-aminoprop-2-enoate?
(4,5-dimethyl-2-oxooxolan-3-yl) 2-aminoprop-2-enoate has a molecular weight of 199.21 g/mol, XLogP of -0.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethyl-2-oxooxolan-3-yl) 2-aminoprop-2-enoate is sourced from PubChem (CID 163912374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).