tert-butyl 1-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclopropane-1-carboxylate

C22H24FNO4 — CID 11372561

IUPACtert-butyl 1-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1(c2ccc(NC(=O)OCc3ccccc3)cc2F)CC1
InChIInChI=1S/C22H24FNO4/c1-21(2,3)28-19(25)22(11-12-22)17-10-9-16(13-18(17)23)24-20(26)27-14-15-7-5-4-6-8-15/h4-10,13H,11-12,14H2,1-3H3,(H,24,26)
InChIKeyMCCMGXSERNLUHN-UHFFFAOYSA-N
MW385.44 g/mol
LogP4.95
Rot. Bonds5

About tert-butyl 1-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclopropane-1-carboxylate

tert-butyl 1-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclopropane-1-carboxylate (PubChem CID 11372561) has the molecular formula C22H24FNO4 and a molecular weight of 385.44 g/mol. Its IUPAC name is tert-butyl 1-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclopropane-1-carboxylate
PubChem CID11372561
Molecular FormulaC22H24FNO4
Molecular Weight385.44 g/mol
Exact Mass385.17
IUPAC Nametert-butyl 1-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1(c2ccc(NC(=O)OCc3ccccc3)cc2F)CC1
InChIInChI=1S/C22H24FNO4/c1-21(2,3)28-19(25)22(11-12-22)17-10-9-16(13-18(17)23)24-20(26)27-14-15-7-5-4-6-8-15/h4-10,13H,11-12,14H2,1-3H3,(H,24,26)
InChIKeyMCCMGXSERNLUHN-UHFFFAOYSA-N
XLogP4.95
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 54.95
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-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclopropane-1-carboxylate?
The IUPAC name of tert-butyl 1-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclopropane-1-carboxylate (CID 11372561) is tert-butyl 1-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for tert-butyl 1-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for tert-butyl 1-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclopropane-1-carboxylate is CC(C)(C)OC(=O)C1(c2ccc(NC(=O)OCc3ccccc3)cc2F)CC1.
What is the InChIKey of tert-butyl 1-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclopropane-1-carboxylate?
The InChIKey is MCCMGXSERNLUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO4/c1-21(2,3)28-19(25)22(11-12-22)17-10-9-16(13-18(17)23)24-20(26)27-14-15-7-5-4-6-8-15/h4-10,13H,11-12,14H2,1-3H3,(H,24,26).
What are the key properties of tert-butyl 1-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclopropane-1-carboxylate?
tert-butyl 1-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclopropane-1-carboxylate has a molecular weight of 385.44 g/mol, XLogP of 4.95, 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-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 11372561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).