3-acetamidopropyl 2-(2,5-difluorophenyl)cyclopropane-1-carboxylate

C15H17F2NO3 — CID 71988084

IUPAC3-acetamidopropyl 2-(2,5-difluorophenyl)cyclopropane-1-carboxylate
SMILESCC(=O)NCCCOC(=O)C1CC1c1cc(F)ccc1F
InChIInChI=1S/C15H17F2NO3/c1-9(19)18-5-2-6-21-15(20)13-8-11(13)12-7-10(16)3-4-14(12)17/h3-4,7,11,13H,2,5-6,8H2,1H3,(H,18,19)
InChIKeyBAYYUMWZWXMXBZ-UHFFFAOYSA-N
MW297.30 g/mol
LogP2.14
Rot. Bonds6

About 3-acetamidopropyl 2-(2,5-difluorophenyl)cyclopropane-1-carboxylate

3-acetamidopropyl 2-(2,5-difluorophenyl)cyclopropane-1-carboxylate (PubChem CID 71988084) has the molecular formula C15H17F2NO3 and a molecular weight of 297.30 g/mol. Its IUPAC name is 3-acetamidopropyl 2-(2,5-difluorophenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name3-acetamidopropyl 2-(2,5-difluorophenyl)cyclopropane-1-carboxylate
PubChem CID71988084
Molecular FormulaC15H17F2NO3
Molecular Weight297.30 g/mol
Exact Mass297.12
IUPAC Name3-acetamidopropyl 2-(2,5-difluorophenyl)cyclopropane-1-carboxylate
SMILESCC(=O)NCCCOC(=O)C1CC1c1cc(F)ccc1F
InChIInChI=1S/C15H17F2NO3/c1-9(19)18-5-2-6-21-15(20)13-8-11(13)12-7-10(16)3-4-14(12)17/h3-4,7,11,13H,2,5-6,8H2,1H3,(H,18,19)
InChIKeyBAYYUMWZWXMXBZ-UHFFFAOYSA-N
XLogP2.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

trans-(1S,2S)-2-(2,5-difluorophenyl)cyclopropane-1-carboxamide
CID 129348570
cis-[(5R)-2-oxo-1,3-oxazolidin-5-yl]methyl (1R,2S)-2-(2,5-difluorophenyl)cyclopropane-1-carboxylate
CID 100698595
3-[[(1S,2R)-2-(2,5-difluorophenyl)cyclopropanecarbonyl]amino]propanoic acid
CID 124704684
3-[[2-(2,5-difluorophenyl)cyclopropanecarbonyl]amino]propanoic acid
CID 119177424
cis-(1S,2R)-2-(2,5-difluorophenyl)cyclopropane-1-carboxylic acid
CID 51888162
trans-(1S,2S)-2-(2,5-difluorophenyl)cyclopropane-1-carboxylic acid
CID 51888164
trans-(1R,2R)-2-(2,5-difluorophenyl)-N-(2-sulfamoylethyl)cyclopropane-1-carboxamide
CID 95782949
cis-(1S,2R)-N-(cyclobutylmethyl)-2-(2,5-difluorophenyl)cyclopropane-1-carboxamide
CID 97076783
3-acetamidopropyl 4-(2,4-difluorophenyl)-4-oxobutanoate
CID 60589390
2-(2,5-difluorophenyl)-N,N-dimethylcyclopropane-1-carboxamide
CID 126784599
trans-3-(carbamoylamino)propyl (1S,2S)-2-(2,3-dichlorophenyl)cyclopropane-1-carboxylate
CID 95631575
ethyl 2-(2-chloro-4-fluorophenyl)cyclopropane-1-carboxylate
CID 67292186

Frequently Asked Questions

What is the IUPAC name of 3-acetamidopropyl 2-(2,5-difluorophenyl)cyclopropane-1-carboxylate?
The IUPAC name of 3-acetamidopropyl 2-(2,5-difluorophenyl)cyclopropane-1-carboxylate (CID 71988084) is 3-acetamidopropyl 2-(2,5-difluorophenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for 3-acetamidopropyl 2-(2,5-difluorophenyl)cyclopropane-1-carboxylate?
The canonical SMILES for 3-acetamidopropyl 2-(2,5-difluorophenyl)cyclopropane-1-carboxylate is CC(=O)NCCCOC(=O)C1CC1c1cc(F)ccc1F.
What is the InChIKey of 3-acetamidopropyl 2-(2,5-difluorophenyl)cyclopropane-1-carboxylate?
The InChIKey is BAYYUMWZWXMXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2NO3/c1-9(19)18-5-2-6-21-15(20)13-8-11(13)12-7-10(16)3-4-14(12)17/h3-4,7,11,13H,2,5-6,8H2,1H3,(H,18,19).
What are the key properties of 3-acetamidopropyl 2-(2,5-difluorophenyl)cyclopropane-1-carboxylate?
3-acetamidopropyl 2-(2,5-difluorophenyl)cyclopropane-1-carboxylate has a molecular weight of 297.30 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamidopropyl 2-(2,5-difluorophenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 71988084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).