ethyl (1-ethyl-4,4-difluoropyrrolidin-3-yl) carbonate

C9H15F2NO3 — CID 157033092

IUPACethyl (1-ethyl-4,4-difluoropyrrolidin-3-yl) carbonate
SMILESCCOC(=O)OC1CN(CC)CC1(F)F
InChIInChI=1S/C9H15F2NO3/c1-3-12-5-7(9(10,11)6-12)15-8(13)14-4-2/h7H,3-6H2,1-2H3
InChIKeyMEQYURYZHNTJGN-UHFFFAOYSA-N
MW223.22 g/mol
LogP1.50
Rot. Bonds3

About ethyl (1-ethyl-4,4-difluoropyrrolidin-3-yl) carbonate

ethyl (1-ethyl-4,4-difluoropyrrolidin-3-yl) carbonate (PubChem CID 157033092) has the molecular formula C9H15F2NO3 and a molecular weight of 223.22 g/mol. Its IUPAC name is ethyl (1-ethyl-4,4-difluoropyrrolidin-3-yl) carbonate.

Molecular Properties

Compound Nameethyl (1-ethyl-4,4-difluoropyrrolidin-3-yl) carbonate
PubChem CID157033092
Molecular FormulaC9H15F2NO3
Molecular Weight223.22 g/mol
Exact Mass223.10
IUPAC Nameethyl (1-ethyl-4,4-difluoropyrrolidin-3-yl) carbonate
SMILESCCOC(=O)OC1CN(CC)CC1(F)F
InChIInChI=1S/C9H15F2NO3/c1-3-12-5-7(9(10,11)6-12)15-8(13)14-4-2/h7H,3-6H2,1-2H3
InChIKeyMEQYURYZHNTJGN-UHFFFAOYSA-N
XLogP1.50
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.22
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl] 2,2,2-trifluoroethyl carbonate
CID 166826632
difluoromethane;(1-ethylazetidin-3-yl) 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate;(1-ethyl-4,4-difluoropyrrolidin-3-yl) N-propan-2-ylcarbamate;molecular hydrogen;propane
CID 170606941
ethyl (1R,5R)-3-ethyl-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate
CID 11075530
ethyl 3-ethyl-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate
CID 85389782
1-azabicyclo[2.2.2]octan-3-yl ethyl carbonate;hydrochloride
CID 17141162
ethyl [2,3,4,5-tetrakis(ethoxycarbonyloxy)-6-methoxycyclohexyl] carbonate
CID 118203008
2-(1-ethyl-4,4-difluoropyrrolidin-3-yl)-N-propan-2-ylacetamide
CID 163806507
ethyl 1-ethylpiperidine-4-carboxylate
CID 11106043
ethyl 2,2-difluorocyclobutane-1-carboxylate
CID 130638255
ethyl (1R,3S,4S)-5,5-difluoro-2-azabicyclo[2.2.2]octane-3-carboxylate
CID 141191763
ethyl (1S,5S)-3-ethyl-9-(methoxymethyl)-3-azabicyclo[3.3.1]nonane-1-carboxylate
CID 135037206
ethyl 3-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylpropanoate
CID 79410419

Frequently Asked Questions

What is the IUPAC name of ethyl (1-ethyl-4,4-difluoropyrrolidin-3-yl) carbonate?
The IUPAC name of ethyl (1-ethyl-4,4-difluoropyrrolidin-3-yl) carbonate (CID 157033092) is ethyl (1-ethyl-4,4-difluoropyrrolidin-3-yl) carbonate.
What is the SMILES notation for ethyl (1-ethyl-4,4-difluoropyrrolidin-3-yl) carbonate?
The canonical SMILES for ethyl (1-ethyl-4,4-difluoropyrrolidin-3-yl) carbonate is CCOC(=O)OC1CN(CC)CC1(F)F.
What is the InChIKey of ethyl (1-ethyl-4,4-difluoropyrrolidin-3-yl) carbonate?
The InChIKey is MEQYURYZHNTJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO3/c1-3-12-5-7(9(10,11)6-12)15-8(13)14-4-2/h7H,3-6H2,1-2H3.
What are the key properties of ethyl (1-ethyl-4,4-difluoropyrrolidin-3-yl) carbonate?
ethyl (1-ethyl-4,4-difluoropyrrolidin-3-yl) carbonate has a molecular weight of 223.22 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1-ethyl-4,4-difluoropyrrolidin-3-yl) carbonate is sourced from PubChem (CID 157033092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).