tert-butyl 1-[2,6-difluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclopropane-1-carboxylate

C22H23F2NO4 — CID 23441495

IUPACtert-butyl 1-[2,6-difluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1(c2c(F)cc(NC(=O)OCc3ccccc3)cc2F)CC1
InChIInChI=1S/C22H23F2NO4/c1-21(2,3)29-19(26)22(9-10-22)18-16(23)11-15(12-17(18)24)25-20(27)28-13-14-7-5-4-6-8-14/h4-8,11-12H,9-10,13H2,1-3H3,(H,25,27)
InChIKeyONGVIZXVZVDUAY-UHFFFAOYSA-N
MW403.43 g/mol
LogP5.09
Rot. Bonds5

About tert-butyl 1-[2,6-difluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclopropane-1-carboxylate

tert-butyl 1-[2,6-difluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclopropane-1-carboxylate (PubChem CID 23441495) has the molecular formula C22H23F2NO4 and a molecular weight of 403.43 g/mol. Its IUPAC name is tert-butyl 1-[2,6-difluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[2,6-difluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclopropane-1-carboxylate
PubChem CID23441495
Molecular FormulaC22H23F2NO4
Molecular Weight403.43 g/mol
Exact Mass403.16
IUPAC Nametert-butyl 1-[2,6-difluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1(c2c(F)cc(NC(=O)OCc3ccccc3)cc2F)CC1
InChIInChI=1S/C22H23F2NO4/c1-21(2,3)29-19(26)22(9-10-22)18-16(23)11-15(12-17(18)24)25-20(27)28-13-14-7-5-4-6-8-14/h4-8,11-12H,9-10,13H2,1-3H3,(H,25,27)
InChIKeyONGVIZXVZVDUAY-UHFFFAOYSA-N
XLogP5.09
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.43
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[2,6-difluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclopropane-1-carboxylate?
The IUPAC name of tert-butyl 1-[2,6-difluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclopropane-1-carboxylate (CID 23441495) is tert-butyl 1-[2,6-difluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for tert-butyl 1-[2,6-difluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for tert-butyl 1-[2,6-difluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclopropane-1-carboxylate is CC(C)(C)OC(=O)C1(c2c(F)cc(NC(=O)OCc3ccccc3)cc2F)CC1.
What is the InChIKey of tert-butyl 1-[2,6-difluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclopropane-1-carboxylate?
The InChIKey is ONGVIZXVZVDUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2NO4/c1-21(2,3)29-19(26)22(9-10-22)18-16(23)11-15(12-17(18)24)25-20(27)28-13-14-7-5-4-6-8-14/h4-8,11-12H,9-10,13H2,1-3H3,(H,25,27).
What are the key properties of tert-butyl 1-[2,6-difluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclopropane-1-carboxylate?
tert-butyl 1-[2,6-difluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclopropane-1-carboxylate has a molecular weight of 403.43 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[2,6-difluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 23441495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).