ethyl 7-[3,3-difluoro-5-(hydroxymethyl)piperidin-1-yl]heptanoate

C15H27F2NO3 — CID 176680307

IUPACethyl 7-[3,3-difluoro-5-(hydroxymethyl)piperidin-1-yl]heptanoate
SMILESCCOC(=O)CCCCCCN1CC(CO)CC(F)(F)C1
InChIInChI=1S/C15H27F2NO3/c1-2-21-14(20)7-5-3-4-6-8-18-10-13(11-19)9-15(16,17)12-18/h13,19H,2-12H2,1H3
InChIKeyONARKGAGCACXQB-UHFFFAOYSA-N
MW307.38 g/mol
LogP2.45
Rot. Bonds9

About ethyl 7-[3,3-difluoro-5-(hydroxymethyl)piperidin-1-yl]heptanoate

ethyl 7-[3,3-difluoro-5-(hydroxymethyl)piperidin-1-yl]heptanoate (PubChem CID 176680307) has the molecular formula C15H27F2NO3 and a molecular weight of 307.38 g/mol. Its IUPAC name is ethyl 7-[3,3-difluoro-5-(hydroxymethyl)piperidin-1-yl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[3,3-difluoro-5-(hydroxymethyl)piperidin-1-yl]heptanoate
PubChem CID176680307
Molecular FormulaC15H27F2NO3
Molecular Weight307.38 g/mol
Exact Mass307.20
IUPAC Nameethyl 7-[3,3-difluoro-5-(hydroxymethyl)piperidin-1-yl]heptanoate
SMILESCCOC(=O)CCCCCCN1CC(CO)CC(F)(F)C1
InChIInChI=1S/C15H27F2NO3/c1-2-21-14(20)7-5-3-4-6-8-18-10-13(11-19)9-15(16,17)12-18/h13,19H,2-12H2,1H3
InChIKeyONARKGAGCACXQB-UHFFFAOYSA-N
XLogP2.45
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-(3-fluoro-1-methylpiperidin-3-yl)propanoate
CID 155238126
ethyl 4-[1-[[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]methyl]piperidin-4-yl]butanoate
CID 176264195
Methyl 7-[3-fluoro-3-(hydroxymethyl)piperidin-1-yl]heptanoate
CID 176680320
Ethyl 7-[3-fluoro-5-(hydroxymethyl)-3,5-dimethylpiperidin-1-yl]heptanoate
CID 176680370
ethyl 7-[[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]methyl-methylamino]heptanoate
CID 178018911
2-[1-[3-(2,2,2-Trifluoroethoxy)propyl]piperidin-3-yl]acetic acid
CID 55105239
1-[3-(2,2,2-Trifluoroethoxy)propyl]piperidine-3-carboxylic acid
CID 61490945
3-[1-[3-(2,2,2-Trifluoroethoxy)propanoyl]piperidin-3-yl]propanoic acid
CID 61706895
3-[1-(2,2-Difluoroethyl)piperidin-3-yl]propanoic acid
CID 61707114
3-[1-[2-(2,2,2-Trifluoroethoxy)ethyl]piperidin-3-yl]propanoic acid
CID 61707120
3-[1-[3-(2,2,2-Trifluoroethoxy)propyl]piperidin-3-yl]propanoic acid
CID 61707699
3-[1-(2,2,2-Trifluoroethyl)piperidin-3-yl]propanoic acid
CID 61707881

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[3,3-difluoro-5-(hydroxymethyl)piperidin-1-yl]heptanoate?
The IUPAC name of ethyl 7-[3,3-difluoro-5-(hydroxymethyl)piperidin-1-yl]heptanoate (CID 176680307) is ethyl 7-[3,3-difluoro-5-(hydroxymethyl)piperidin-1-yl]heptanoate.
What is the SMILES notation for ethyl 7-[3,3-difluoro-5-(hydroxymethyl)piperidin-1-yl]heptanoate?
The canonical SMILES for ethyl 7-[3,3-difluoro-5-(hydroxymethyl)piperidin-1-yl]heptanoate is CCOC(=O)CCCCCCN1CC(CO)CC(F)(F)C1.
What is the InChIKey of ethyl 7-[3,3-difluoro-5-(hydroxymethyl)piperidin-1-yl]heptanoate?
The InChIKey is ONARKGAGCACXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F2NO3/c1-2-21-14(20)7-5-3-4-6-8-18-10-13(11-19)9-15(16,17)12-18/h13,19H,2-12H2,1H3.
What are the key properties of ethyl 7-[3,3-difluoro-5-(hydroxymethyl)piperidin-1-yl]heptanoate?
ethyl 7-[3,3-difluoro-5-(hydroxymethyl)piperidin-1-yl]heptanoate has a molecular weight of 307.38 g/mol, XLogP of 2.45, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[3,3-difluoro-5-(hydroxymethyl)piperidin-1-yl]heptanoate is sourced from PubChem (CID 176680307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).