2-methylpropyl 3-[[(3Z,5Z)-3,4-difluoro-2-methylidenehepta-3,5-dienyl]amino]-3-oxopropanoate

C15H21F2NO3 — CID 166907267

IUPAC2-methylpropyl 3-[[(3Z,5Z)-3,4-difluoro-2-methylidenehepta-3,5-dienyl]amino]-3-oxopropanoate
SMILESC=C(CNC(=O)CC(=O)OCC(C)C)/C(F)=C(F)\C=C/C
InChIInChI=1S/C15H21F2NO3/c1-5-6-12(16)15(17)11(4)8-18-13(19)7-14(20)21-9-10(2)3/h5-6,10H,4,7-9H2,1-3H3,(H,18,19)/b6-5-,15-12-
InChIKeyHVWFYLMJNUUBFB-JYBCYRHMSA-N
MW301.33 g/mol
LogP2.97
Rot. Bonds8

About 2-methylpropyl 3-[[(3Z,5Z)-3,4-difluoro-2-methylidenehepta-3,5-dienyl]amino]-3-oxopropanoate

2-methylpropyl 3-[[(3Z,5Z)-3,4-difluoro-2-methylidenehepta-3,5-dienyl]amino]-3-oxopropanoate (PubChem CID 166907267) has the molecular formula C15H21F2NO3 and a molecular weight of 301.33 g/mol. Its IUPAC name is 2-methylpropyl 3-[[(3Z,5Z)-3,4-difluoro-2-methylidenehepta-3,5-dienyl]amino]-3-oxopropanoate.

Molecular Properties

Compound Name2-methylpropyl 3-[[(3Z,5Z)-3,4-difluoro-2-methylidenehepta-3,5-dienyl]amino]-3-oxopropanoate
PubChem CID166907267
Molecular FormulaC15H21F2NO3
Molecular Weight301.33 g/mol
Exact Mass301.15
IUPAC Name2-methylpropyl 3-[[(3Z,5Z)-3,4-difluoro-2-methylidenehepta-3,5-dienyl]amino]-3-oxopropanoate
SMILESC=C(CNC(=O)CC(=O)OCC(C)C)/C(F)=C(F)\C=C/C
InChIInChI=1S/C15H21F2NO3/c1-5-6-12(16)15(17)11(4)8-18-13(19)7-14(20)21-9-10(2)3/h5-6,10H,4,7-9H2,1-3H3,(H,18,19)/b6-5-,15-12-
InChIKeyHVWFYLMJNUUBFB-JYBCYRHMSA-N
XLogP2.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-[[(3Z,5Z)-3,4-difluoro-2-methylidenehepta-3,5-dienyl]amino]-3-oxopropanoate?
The IUPAC name of 2-methylpropyl 3-[[(3Z,5Z)-3,4-difluoro-2-methylidenehepta-3,5-dienyl]amino]-3-oxopropanoate (CID 166907267) is 2-methylpropyl 3-[[(3Z,5Z)-3,4-difluoro-2-methylidenehepta-3,5-dienyl]amino]-3-oxopropanoate.
What is the SMILES notation for 2-methylpropyl 3-[[(3Z,5Z)-3,4-difluoro-2-methylidenehepta-3,5-dienyl]amino]-3-oxopropanoate?
The canonical SMILES for 2-methylpropyl 3-[[(3Z,5Z)-3,4-difluoro-2-methylidenehepta-3,5-dienyl]amino]-3-oxopropanoate is C=C(CNC(=O)CC(=O)OCC(C)C)/C(F)=C(F)\C=C/C.
What is the InChIKey of 2-methylpropyl 3-[[(3Z,5Z)-3,4-difluoro-2-methylidenehepta-3,5-dienyl]amino]-3-oxopropanoate?
The InChIKey is HVWFYLMJNUUBFB-JYBCYRHMSA-N. The full InChI is InChI=1S/C15H21F2NO3/c1-5-6-12(16)15(17)11(4)8-18-13(19)7-14(20)21-9-10(2)3/h5-6,10H,4,7-9H2,1-3H3,(H,18,19)/b6-5-,15-12-.
What are the key properties of 2-methylpropyl 3-[[(3Z,5Z)-3,4-difluoro-2-methylidenehepta-3,5-dienyl]amino]-3-oxopropanoate?
2-methylpropyl 3-[[(3Z,5Z)-3,4-difluoro-2-methylidenehepta-3,5-dienyl]amino]-3-oxopropanoate has a molecular weight of 301.33 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-[[(3Z,5Z)-3,4-difluoro-2-methylidenehepta-3,5-dienyl]amino]-3-oxopropanoate is sourced from PubChem (CID 166907267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).