[2-(butan-2-ylcarbamoyloxy)-3-methylbutyl] prop-2-enoate

C13H23NO4 — CID 122555555

IUPAC[2-(butan-2-ylcarbamoyloxy)-3-methylbutyl] prop-2-enoate
SMILESC=CC(=O)OCC(OC(=O)NC(C)CC)C(C)C
InChIInChI=1S/C13H23NO4/c1-6-10(5)14-13(16)18-11(9(3)4)8-17-12(15)7-2/h7,9-11H,2,6,8H2,1,3-5H3,(H,14,16)
InChIKeyZSUQQHQDIGBPGB-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.26
Rot. Bonds7

About [2-(butan-2-ylcarbamoyloxy)-3-methylbutyl] prop-2-enoate

[2-(butan-2-ylcarbamoyloxy)-3-methylbutyl] prop-2-enoate (PubChem CID 122555555) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is [2-(butan-2-ylcarbamoyloxy)-3-methylbutyl] prop-2-enoate.

Molecular Properties

Compound Name[2-(butan-2-ylcarbamoyloxy)-3-methylbutyl] prop-2-enoate
PubChem CID122555555
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name[2-(butan-2-ylcarbamoyloxy)-3-methylbutyl] prop-2-enoate
SMILESC=CC(=O)OCC(OC(=O)NC(C)CC)C(C)C
InChIInChI=1S/C13H23NO4/c1-6-10(5)14-13(16)18-11(9(3)4)8-17-12(15)7-2/h7,9-11H,2,6,8H2,1,3-5H3,(H,14,16)
InChIKeyZSUQQHQDIGBPGB-UHFFFAOYSA-N
XLogP2.26
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.26
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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Related Compounds

2-(ethylamino)propyl prop-2-enoate
CID 57196832
2,4-dimethylpent-3-enyl prop-2-enoate
CID 174401913
(2-ethyl-3-oxobutyl) prop-2-enoate
CID 20778543
[(2S)-2-hydroxybutyl] prop-2-enoate
CID 141242121
methane;2-prop-2-enoyloxypropyl prop-2-enoate
CID 161351901
[3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 2-methylbutanoate
CID 58805573
3-(butan-2-ylamino)propyl prop-2-enoate
CID 54483162
[(2R)-2-[(3,5-dimethylphenoxy)carbonylamino]propyl] prop-2-enoate
CID 175015821
carboxymethyl-dimethyl-(1-prop-2-enoyloxypropan-2-yl)azanium
CID 90396677
2-(1-hydroxyethoxy)butyl prop-2-enoate
CID 142300979
[2-methyl-3-(2-methyl-3-prop-2-enoyloxypropoxy)carbonyloxypropyl] prop-2-enoate
CID 139835678
2-(3-oxobutanoylamino)hexyl prop-2-enoate
CID 18348164

Frequently Asked Questions

What is the IUPAC name of [2-(butan-2-ylcarbamoyloxy)-3-methylbutyl] prop-2-enoate?
The IUPAC name of [2-(butan-2-ylcarbamoyloxy)-3-methylbutyl] prop-2-enoate (CID 122555555) is [2-(butan-2-ylcarbamoyloxy)-3-methylbutyl] prop-2-enoate.
What is the SMILES notation for [2-(butan-2-ylcarbamoyloxy)-3-methylbutyl] prop-2-enoate?
The canonical SMILES for [2-(butan-2-ylcarbamoyloxy)-3-methylbutyl] prop-2-enoate is C=CC(=O)OCC(OC(=O)NC(C)CC)C(C)C.
What is the InChIKey of [2-(butan-2-ylcarbamoyloxy)-3-methylbutyl] prop-2-enoate?
The InChIKey is ZSUQQHQDIGBPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-6-10(5)14-13(16)18-11(9(3)4)8-17-12(15)7-2/h7,9-11H,2,6,8H2,1,3-5H3,(H,14,16).
What are the key properties of [2-(butan-2-ylcarbamoyloxy)-3-methylbutyl] prop-2-enoate?
[2-(butan-2-ylcarbamoyloxy)-3-methylbutyl] prop-2-enoate has a molecular weight of 257.33 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butan-2-ylcarbamoyloxy)-3-methylbutyl] prop-2-enoate is sourced from PubChem (CID 122555555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).