sodium 3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate

C10H14F2NNaO4 — CID 118957644

IUPACsodium 3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
SMILESCC(C)(C)OC(=O)NC1(C(=O)[O-])CC(F)(F)C1.[Na+]
InChIInChI=1S/C10H15F2NO4.Na/c1-8(2,3)17-7(16)13-9(6(14)15)4-10(11,12)5-9;/h4-5H2,1-3H3,(H,13,16)(H,14,15);/q;+1/p-1
InChIKeyHPVQJHCGQDVVFS-UHFFFAOYSA-M
MW273.21 g/mol
LogP-2.57
Rot. Bonds2

About sodium 3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate

sodium 3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate (PubChem CID 118957644) has the molecular formula C10H14F2NNaO4 and a molecular weight of 273.21 g/mol. Its IUPAC name is sodium 3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namesodium 3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
PubChem CID118957644
Molecular FormulaC10H14F2NNaO4
Molecular Weight273.21 g/mol
Exact Mass273.08
IUPAC Namesodium 3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
SMILESCC(C)(C)OC(=O)NC1(C(=O)[O-])CC(F)(F)C1.[Na+]
InChIInChI=1S/C10H15F2NO4.Na/c1-8(2,3)17-7(16)13-9(6(14)15)4-10(11,12)5-9;/h4-5H2,1-3H3,(H,13,16)(H,14,15);/q;+1/p-1
InChIKeyHPVQJHCGQDVVFS-UHFFFAOYSA-M
XLogP-2.57
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 5-2.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3,3-difluoro-1-(methylaminomethyl)cyclobutyl]carbamate
CID 151052827
tert-butyl N-(1-methylcyclopropyl)carbamate;ethane
CID 144869445
methyl (1R,5R)-6,6-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-3-carboxylate
CID 124634842
bis(methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylate);oxalate
CID 126961471
tert-butyl N-(3,3-difluoro-1-phenylcyclobutyl)carbamate
CID 171921911
tert-butyl N-(2,2-difluoro-3-methyl-1-bicyclo[1.1.1]pentanyl)carbamate
CID 167720360
tert-butyl N-[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]carbamate
CID 15421754
tert-butyl N-[1-(1-hydroxyethenyl)cyclopropyl]carbamate
CID 70266871
tert-butyl N-[1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]cyclohexyl]carbamate
CID 174499135
tert-butyl N-[1-(aminomethyl)-2,2-difluorocyclopropyl]carbamate
CID 167726383
tert-butyl N-(1-cyano-2,2-difluorocyclopropyl)carbamate
CID 45158925
2,2,3,3-tetrafluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid
CID 167732083

Frequently Asked Questions

What is the IUPAC name of sodium 3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate?
The IUPAC name of sodium 3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate (CID 118957644) is sodium 3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate.
What is the SMILES notation for sodium 3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate?
The canonical SMILES for sodium 3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate is CC(C)(C)OC(=O)NC1(C(=O)[O-])CC(F)(F)C1.[Na+].
What is the InChIKey of sodium 3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate?
The InChIKey is HPVQJHCGQDVVFS-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H15F2NO4.Na/c1-8(2,3)17-7(16)13-9(6(14)15)4-10(11,12)5-9;/h4-5H2,1-3H3,(H,13,16)(H,14,15);/q;+1/p-1.
What are the key properties of sodium 3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate?
sodium 3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate has a molecular weight of 273.21 g/mol, XLogP of -2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate is sourced from PubChem (CID 118957644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).