ethane;ethyl 3,3-difluoropiperidine-4-carboxylate

C10H19F2NO2 — CID 145203594

IUPACethane;ethyl 3,3-difluoropiperidine-4-carboxylate
SMILESCC.CCOC(=O)C1CCNCC1(F)F
InChIInChI=1S/C8H13F2NO2.C2H6/c1-2-13-7(12)6-3-4-11-5-8(6,9)10;1-2/h6,11H,2-5H2,1H3;1-2H3
InChIKeyQGTDISLTBOQABO-UHFFFAOYSA-N
MW223.26 g/mol
LogP1.82
Rot. Bonds2

About ethane;ethyl 3,3-difluoropiperidine-4-carboxylate

ethane;ethyl 3,3-difluoropiperidine-4-carboxylate (PubChem CID 145203594) has the molecular formula C10H19F2NO2 and a molecular weight of 223.26 g/mol. Its IUPAC name is ethane;ethyl 3,3-difluoropiperidine-4-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 3,3-difluoropiperidine-4-carboxylate
PubChem CID145203594
Molecular FormulaC10H19F2NO2
Molecular Weight223.26 g/mol
Exact Mass223.14
IUPAC Nameethane;ethyl 3,3-difluoropiperidine-4-carboxylate
SMILESCC.CCOC(=O)C1CCNCC1(F)F
InChIInChI=1S/C8H13F2NO2.C2H6/c1-2-13-7(12)6-3-4-11-5-8(6,9)10;1-2/h6,11H,2-5H2,1H3;1-2H3
InChIKeyQGTDISLTBOQABO-UHFFFAOYSA-N
XLogP1.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.26
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 4-piperidinecarboxylate
CID 70770
Methyl isonipecotate
CID 424914
Tert-butyl Piperidine-4-carboxylate
CID 1512676
Ethyl 4-methylpiperidine-4-carboxylate hydrochloride
CID 19361804
rac-methyl (3R,4R)-3-methylpiperidine-4-carboxylate hydrochloride
CID 14869355
Piperidine-4-carboxylic acid tert-butyl ester hydrochloride
CID 42614227
4-Piperidinylmethyl acetate hydrochloride
CID 53410152
Ethyl 4-(trifluoromethyl)piperidine-4-carboxylate
CID 66977112
Methyl 3-fluoropiperidine-4-carboxylate hydrochloride
CID 84720949
Propan-2-yl piperidine-4-carboxylate hydrochloride
CID 118918433
Tert-butyl 3,3-difluoropiperidine-4-carboxylate
CID 122236559
Propan-2-yl piperidine-4-carboxylate
CID 545822

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 3,3-difluoropiperidine-4-carboxylate?
The IUPAC name of ethane;ethyl 3,3-difluoropiperidine-4-carboxylate (CID 145203594) is ethane;ethyl 3,3-difluoropiperidine-4-carboxylate.
What is the SMILES notation for ethane;ethyl 3,3-difluoropiperidine-4-carboxylate?
The canonical SMILES for ethane;ethyl 3,3-difluoropiperidine-4-carboxylate is CC.CCOC(=O)C1CCNCC1(F)F.
What is the InChIKey of ethane;ethyl 3,3-difluoropiperidine-4-carboxylate?
The InChIKey is QGTDISLTBOQABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NO2.C2H6/c1-2-13-7(12)6-3-4-11-5-8(6,9)10;1-2/h6,11H,2-5H2,1H3;1-2H3.
What are the key properties of ethane;ethyl 3,3-difluoropiperidine-4-carboxylate?
ethane;ethyl 3,3-difluoropiperidine-4-carboxylate has a molecular weight of 223.26 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 3,3-difluoropiperidine-4-carboxylate is sourced from PubChem (CID 145203594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).