tert-butyl 4-[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclohexane-1-carboxylate

C25H30FNO4 — CID 59411696

IUPACtert-butyl 4-[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC(c2ccc(NC(=O)OCc3ccccc3)c(F)c2)CC1
InChIInChI=1S/C25H30FNO4/c1-25(2,3)31-23(28)19-11-9-18(10-12-19)20-13-14-22(21(26)15-20)27-24(29)30-16-17-7-5-4-6-8-17/h4-8,13-15,18-19H,9-12,16H2,1-3H3,(H,27,29)
InChIKeyPLJFUGDQQFOKAC-UHFFFAOYSA-N
MW427.52 g/mol
LogP6.19
Rot. Bonds5

About tert-butyl 4-[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclohexane-1-carboxylate

tert-butyl 4-[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclohexane-1-carboxylate (PubChem CID 59411696) has the molecular formula C25H30FNO4 and a molecular weight of 427.52 g/mol. Its IUPAC name is tert-butyl 4-[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclohexane-1-carboxylate
PubChem CID59411696
Molecular FormulaC25H30FNO4
Molecular Weight427.52 g/mol
Exact Mass427.22
IUPAC Nametert-butyl 4-[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC(c2ccc(NC(=O)OCc3ccccc3)c(F)c2)CC1
InChIInChI=1S/C25H30FNO4/c1-25(2,3)31-23(28)19-11-9-18(10-12-19)20-13-14-22(21(26)15-20)27-24(29)30-16-17-7-5-4-6-8-17/h4-8,13-15,18-19H,9-12,16H2,1-3H3,(H,27,29)
InChIKeyPLJFUGDQQFOKAC-UHFFFAOYSA-N
XLogP6.19
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.52
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclohexane-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclohexane-1-carboxylate (CID 59411696) is tert-butyl 4-[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclohexane-1-carboxylate is CC(C)(C)OC(=O)C1CCC(c2ccc(NC(=O)OCc3ccccc3)c(F)c2)CC1.
What is the InChIKey of tert-butyl 4-[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclohexane-1-carboxylate?
The InChIKey is PLJFUGDQQFOKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FNO4/c1-25(2,3)31-23(28)19-11-9-18(10-12-19)20-13-14-22(21(26)15-20)27-24(29)30-16-17-7-5-4-6-8-17/h4-8,13-15,18-19H,9-12,16H2,1-3H3,(H,27,29).
What are the key properties of tert-butyl 4-[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclohexane-1-carboxylate?
tert-butyl 4-[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclohexane-1-carboxylate has a molecular weight of 427.52 g/mol, XLogP of 6.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 59411696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).