propan-2-yl 3,3-difluoro-6-methoxyazepane-1-carboxylate

C11H19F2NO3 — CID 177326352

IUPACpropan-2-yl 3,3-difluoro-6-methoxyazepane-1-carboxylate
SMILESCOC1CCC(F)(F)CN(C(=O)OC(C)C)C1
InChIInChI=1S/C11H19F2NO3/c1-8(2)17-10(15)14-6-9(16-3)4-5-11(12,13)7-14/h8-9H,4-7H2,1-3H3
InChIKeyLFGHNZWEPLVKOK-UHFFFAOYSA-N
MW251.27 g/mol
LogP2.28
Rot. Bonds2

About propan-2-yl 3,3-difluoro-6-methoxyazepane-1-carboxylate

propan-2-yl 3,3-difluoro-6-methoxyazepane-1-carboxylate (PubChem CID 177326352) has the molecular formula C11H19F2NO3 and a molecular weight of 251.27 g/mol. Its IUPAC name is propan-2-yl 3,3-difluoro-6-methoxyazepane-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3,3-difluoro-6-methoxyazepane-1-carboxylate
PubChem CID177326352
Molecular FormulaC11H19F2NO3
Molecular Weight251.27 g/mol
Exact Mass251.13
IUPAC Namepropan-2-yl 3,3-difluoro-6-methoxyazepane-1-carboxylate
SMILESCOC1CCC(F)(F)CN(C(=O)OC(C)C)C1
InChIInChI=1S/C11H19F2NO3/c1-8(2)17-10(15)14-6-9(16-3)4-5-11(12,13)7-14/h8-9H,4-7H2,1-3H3
InChIKeyLFGHNZWEPLVKOK-UHFFFAOYSA-N
XLogP2.28
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3,3-difluoro-6-methoxyazepane-1-carboxylate?
The IUPAC name of propan-2-yl 3,3-difluoro-6-methoxyazepane-1-carboxylate (CID 177326352) is propan-2-yl 3,3-difluoro-6-methoxyazepane-1-carboxylate.
What is the SMILES notation for propan-2-yl 3,3-difluoro-6-methoxyazepane-1-carboxylate?
The canonical SMILES for propan-2-yl 3,3-difluoro-6-methoxyazepane-1-carboxylate is COC1CCC(F)(F)CN(C(=O)OC(C)C)C1.
What is the InChIKey of propan-2-yl 3,3-difluoro-6-methoxyazepane-1-carboxylate?
The InChIKey is LFGHNZWEPLVKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2NO3/c1-8(2)17-10(15)14-6-9(16-3)4-5-11(12,13)7-14/h8-9H,4-7H2,1-3H3.
What are the key properties of propan-2-yl 3,3-difluoro-6-methoxyazepane-1-carboxylate?
propan-2-yl 3,3-difluoro-6-methoxyazepane-1-carboxylate has a molecular weight of 251.27 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3,3-difluoro-6-methoxyazepane-1-carboxylate is sourced from PubChem (CID 177326352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).