tert-butyl (E)-3-(3,3-difluorocyclobutyl)prop-2-enoate

C11H16F2O2 — CID 70914962

IUPACtert-butyl (E)-3-(3,3-difluorocyclobutyl)prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/C1CC(F)(F)C1
InChIInChI=1S/C11H16F2O2/c1-10(2,3)15-9(14)5-4-8-6-11(12,13)7-8/h4-5,8H,6-7H2,1-3H3/b5-4+
InChIKeySNGJXNDPYYDXHK-SNAWJCMRSA-N
MW218.24 g/mol
LogP2.93
Rot. Bonds2

About tert-butyl (E)-3-(3,3-difluorocyclobutyl)prop-2-enoate

tert-butyl (E)-3-(3,3-difluorocyclobutyl)prop-2-enoate (PubChem CID 70914962) has the molecular formula C11H16F2O2 and a molecular weight of 218.24 g/mol. Its IUPAC name is tert-butyl (E)-3-(3,3-difluorocyclobutyl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-(3,3-difluorocyclobutyl)prop-2-enoate
PubChem CID70914962
Molecular FormulaC11H16F2O2
Molecular Weight218.24 g/mol
Exact Mass218.11
IUPAC Nametert-butyl (E)-3-(3,3-difluorocyclobutyl)prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/C1CC(F)(F)C1
InChIInChI=1S/C11H16F2O2/c1-10(2,3)15-9(14)5-4-8-6-11(12,13)7-8/h4-5,8H,6-7H2,1-3H3/b5-4+
InChIKeySNGJXNDPYYDXHK-SNAWJCMRSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.24
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-(3-ethoxy-3-oxoprop-1-enyl)-3,3-difluoropiperidine-1-carboxylate
CID 138732008
tert-butyl 4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 135345221
tert-butyl (E)-3-(oxiran-2-yl)prop-2-enoate
CID 154704227
tert-butyl (Z)-3-(1-carbamoylpyrrolidin-3-yl)prop-2-enoate
CID 163729180
tert-butyl (2E,4E)-5-(3-methylcyclobutyl)penta-2,4-dienoate
CID 167691364
tert-butyl (E)-3-[(2S,5S,6S)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]prop-2-enoate
CID 102271983
tert-butyl (E)-3-iodoprop-2-enoate
CID 10999580
tert-butyl 5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 90224767
tert-butyl 3-[(6R)-3-chloro-6,7-dihydro-5H-cyclopenta[c]pyridin-6-yl]prop-2-enoate
CID 155073685
4-O-tert-butyl 1-O-spiro[3.3]heptan-2-yl (E)-but-2-enedioate
CID 162734065
tert-butyl (Z)-4-oxopent-2-enoate
CID 58880394
(2S)-2-(3,3-difluorocyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 129497624

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-(3,3-difluorocyclobutyl)prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-(3,3-difluorocyclobutyl)prop-2-enoate (CID 70914962) is tert-butyl (E)-3-(3,3-difluorocyclobutyl)prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-(3,3-difluorocyclobutyl)prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-(3,3-difluorocyclobutyl)prop-2-enoate is CC(C)(C)OC(=O)/C=C/C1CC(F)(F)C1.
What is the InChIKey of tert-butyl (E)-3-(3,3-difluorocyclobutyl)prop-2-enoate?
The InChIKey is SNGJXNDPYYDXHK-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H16F2O2/c1-10(2,3)15-9(14)5-4-8-6-11(12,13)7-8/h4-5,8H,6-7H2,1-3H3/b5-4+.
What are the key properties of tert-butyl (E)-3-(3,3-difluorocyclobutyl)prop-2-enoate?
tert-butyl (E)-3-(3,3-difluorocyclobutyl)prop-2-enoate has a molecular weight of 218.24 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-(3,3-difluorocyclobutyl)prop-2-enoate is sourced from PubChem (CID 70914962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).