tert-butyl 3,3-difluoro-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylate

C17H21F2NO4 — CID 155595544

IUPACtert-butyl 3,3-difluoro-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1(NC(=O)OCc2ccccc2)CC(F)(F)C1
InChIInChI=1S/C17H21F2NO4/c1-15(2,3)24-13(21)16(10-17(18,19)11-16)20-14(22)23-9-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,20,22)
InChIKeyAHSWGWOITTYODA-UHFFFAOYSA-N
MW341.35 g/mol
LogP3.42
Rot. Bonds4

About tert-butyl 3,3-difluoro-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylate

tert-butyl 3,3-difluoro-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylate (PubChem CID 155595544) has the molecular formula C17H21F2NO4 and a molecular weight of 341.35 g/mol. Its IUPAC name is tert-butyl 3,3-difluoro-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,3-difluoro-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylate
PubChem CID155595544
Molecular FormulaC17H21F2NO4
Molecular Weight341.35 g/mol
Exact Mass341.14
IUPAC Nametert-butyl 3,3-difluoro-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1(NC(=O)OCc2ccccc2)CC(F)(F)C1
InChIInChI=1S/C17H21F2NO4/c1-15(2,3)24-13(21)16(10-17(18,19)11-16)20-14(22)23-9-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,20,22)
InChIKeyAHSWGWOITTYODA-UHFFFAOYSA-N
XLogP3.42
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-difluoro-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylate?
The IUPAC name of tert-butyl 3,3-difluoro-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylate (CID 155595544) is tert-butyl 3,3-difluoro-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylate.
What is the SMILES notation for tert-butyl 3,3-difluoro-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylate?
The canonical SMILES for tert-butyl 3,3-difluoro-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylate is CC(C)(C)OC(=O)C1(NC(=O)OCc2ccccc2)CC(F)(F)C1.
What is the InChIKey of tert-butyl 3,3-difluoro-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylate?
The InChIKey is AHSWGWOITTYODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NO4/c1-15(2,3)24-13(21)16(10-17(18,19)11-16)20-14(22)23-9-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,20,22).
What are the key properties of tert-butyl 3,3-difluoro-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylate?
tert-butyl 3,3-difluoro-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylate has a molecular weight of 341.35 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-difluoro-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylate is sourced from PubChem (CID 155595544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).