2-(3,3-difluorobutoxycarbonylamino)ethyl 2,2-dimethylbutanoate

C13H23F2NO4 — CID 89446879

IUPAC2-(3,3-difluorobutoxycarbonylamino)ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCNC(=O)OCCC(C)(F)F
InChIInChI=1S/C13H23F2NO4/c1-5-12(2,3)10(17)19-9-7-16-11(18)20-8-6-13(4,14)15/h5-9H2,1-4H3,(H,16,18)
InChIKeyMTWRCBIEACDHPN-UHFFFAOYSA-N
MW295.33 g/mol
LogP2.74
Rot. Bonds8

About 2-(3,3-difluorobutoxycarbonylamino)ethyl 2,2-dimethylbutanoate

2-(3,3-difluorobutoxycarbonylamino)ethyl 2,2-dimethylbutanoate (PubChem CID 89446879) has the molecular formula C13H23F2NO4 and a molecular weight of 295.33 g/mol. Its IUPAC name is 2-(3,3-difluorobutoxycarbonylamino)ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-(3,3-difluorobutoxycarbonylamino)ethyl 2,2-dimethylbutanoate
PubChem CID89446879
Molecular FormulaC13H23F2NO4
Molecular Weight295.33 g/mol
Exact Mass295.16
IUPAC Name2-(3,3-difluorobutoxycarbonylamino)ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCNC(=O)OCCC(C)(F)F
InChIInChI=1S/C13H23F2NO4/c1-5-12(2,3)10(17)19-9-7-16-11(18)20-8-6-13(4,14)15/h5-9H2,1-4H3,(H,16,18)
InChIKeyMTWRCBIEACDHPN-UHFFFAOYSA-N
XLogP2.74
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 52.74
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

2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonylamino]ethanesulfonic acid
CID 58836329
2-(carbamoylamino)ethyl 2,2-dimethylbutanoate
CID 153178486
2-[(2,4-dimethyl-3-propan-2-ylpentan-3-yl)oxycarbonylamino]ethyl 2,2-dimethylbutanoate
CID 160743498
2-[2-(prop-1-en-2-yloxymethoxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate
CID 58695547
2-hydroxyethyl 2,2-dimethylbutanoate;2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate
CID 91147107
3,3-dimethylbutyl 2,2-dimethylbutanoate
CID 59126222
2-[2-(2,2-dimethylbutanoyloxy)ethylamino]-1,1-difluoro-2-oxoethanesulfonate
CID 59503223
4-O-[2-(2,2-dimethylbutanoylamino)ethyl] 1-O-(3,3,5,5-tetrafluorohexyl) butanedioate;3-O-[(2,2-dimethylbutanoylamino)methyl] 1-O-(3,3,5,5-tetrafluorohexyl) propanedioate;4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-(3,3,5,5-tetrafluorohexyl) butanedioate;3-O-(2,2-dimethylbutanoyloxymethyl) 1-O-(3,3,5,5-tetrafluorohexyl) propanedioate
CID 157498736
[2-oxo-2-[2-(sulfanyloxycarbonylamino)ethoxy]ethyl] 2,2-dimethylbutanoate
CID 58226155
3,3-difluorobutyl 2,2-dimethylpropanoate
CID 58568306
4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxymethyl]benzoate
CID 140856684
sodium [2-(2,2-dimethylbutanoyloxy)ethylamino]-oxomethanesulfonate
CID 21020860

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluorobutoxycarbonylamino)ethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-(3,3-difluorobutoxycarbonylamino)ethyl 2,2-dimethylbutanoate (CID 89446879) is 2-(3,3-difluorobutoxycarbonylamino)ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-(3,3-difluorobutoxycarbonylamino)ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-(3,3-difluorobutoxycarbonylamino)ethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCNC(=O)OCCC(C)(F)F.
What is the InChIKey of 2-(3,3-difluorobutoxycarbonylamino)ethyl 2,2-dimethylbutanoate?
The InChIKey is MTWRCBIEACDHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F2NO4/c1-5-12(2,3)10(17)19-9-7-16-11(18)20-8-6-13(4,14)15/h5-9H2,1-4H3,(H,16,18).
What are the key properties of 2-(3,3-difluorobutoxycarbonylamino)ethyl 2,2-dimethylbutanoate?
2-(3,3-difluorobutoxycarbonylamino)ethyl 2,2-dimethylbutanoate has a molecular weight of 295.33 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluorobutoxycarbonylamino)ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 89446879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).