tert-butyl N-[(3R)-6-[4-[(3-fluorophenyl)methoxy]phenyl]-2,2-dimethyl-4-oxohexan-3-yl]carbamate

C26H34FNO4 — CID 58115531

IUPACtert-butyl N-[(3R)-6-[4-[(3-fluorophenyl)methoxy]phenyl]-2,2-dimethyl-4-oxohexan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](C(=O)CCc1ccc(OCc2cccc(F)c2)cc1)C(C)(C)C
InChIInChI=1S/C26H34FNO4/c1-25(2,3)23(28-24(30)32-26(4,5)6)22(29)15-12-18-10-13-21(14-11-18)31-17-19-8-7-9-20(27)16-19/h7-11,13-14,16,23H,12,15,17H2,1-6H3,(H,28,30)/t23-/m0/s1
InChIKeyABJIGQXOYGOQRS-QHCPKHFHSA-N
MW443.56 g/mol
LogP5.85
Rot. Bonds8

About tert-butyl N-[(3R)-6-[4-[(3-fluorophenyl)methoxy]phenyl]-2,2-dimethyl-4-oxohexan-3-yl]carbamate

tert-butyl N-[(3R)-6-[4-[(3-fluorophenyl)methoxy]phenyl]-2,2-dimethyl-4-oxohexan-3-yl]carbamate (PubChem CID 58115531) has the molecular formula C26H34FNO4 and a molecular weight of 443.56 g/mol. Its IUPAC name is tert-butyl N-[(3R)-6-[4-[(3-fluorophenyl)methoxy]phenyl]-2,2-dimethyl-4-oxohexan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-6-[4-[(3-fluorophenyl)methoxy]phenyl]-2,2-dimethyl-4-oxohexan-3-yl]carbamate
PubChem CID58115531
Molecular FormulaC26H34FNO4
Molecular Weight443.56 g/mol
Exact Mass443.25
IUPAC Nametert-butyl N-[(3R)-6-[4-[(3-fluorophenyl)methoxy]phenyl]-2,2-dimethyl-4-oxohexan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](C(=O)CCc1ccc(OCc2cccc(F)c2)cc1)C(C)(C)C
InChIInChI=1S/C26H34FNO4/c1-25(2,3)23(28-24(30)32-26(4,5)6)22(29)15-12-18-10-13-21(14-11-18)31-17-19-8-7-9-20(27)16-19/h7-11,13-14,16,23H,12,15,17H2,1-6H3,(H,28,30)/t23-/m0/s1
InChIKeyABJIGQXOYGOQRS-QHCPKHFHSA-N
XLogP5.85
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.56
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-6-[4-[(3-fluorophenyl)methoxy]phenyl]-2,2-dimethyl-4-oxohexan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-6-[4-[(3-fluorophenyl)methoxy]phenyl]-2,2-dimethyl-4-oxohexan-3-yl]carbamate (CID 58115531) is tert-butyl N-[(3R)-6-[4-[(3-fluorophenyl)methoxy]phenyl]-2,2-dimethyl-4-oxohexan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-6-[4-[(3-fluorophenyl)methoxy]phenyl]-2,2-dimethyl-4-oxohexan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-6-[4-[(3-fluorophenyl)methoxy]phenyl]-2,2-dimethyl-4-oxohexan-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](C(=O)CCc1ccc(OCc2cccc(F)c2)cc1)C(C)(C)C.
What is the InChIKey of tert-butyl N-[(3R)-6-[4-[(3-fluorophenyl)methoxy]phenyl]-2,2-dimethyl-4-oxohexan-3-yl]carbamate?
The InChIKey is ABJIGQXOYGOQRS-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H34FNO4/c1-25(2,3)23(28-24(30)32-26(4,5)6)22(29)15-12-18-10-13-21(14-11-18)31-17-19-8-7-9-20(27)16-19/h7-11,13-14,16,23H,12,15,17H2,1-6H3,(H,28,30)/t23-/m0/s1.
What are the key properties of tert-butyl N-[(3R)-6-[4-[(3-fluorophenyl)methoxy]phenyl]-2,2-dimethyl-4-oxohexan-3-yl]carbamate?
tert-butyl N-[(3R)-6-[4-[(3-fluorophenyl)methoxy]phenyl]-2,2-dimethyl-4-oxohexan-3-yl]carbamate has a molecular weight of 443.56 g/mol, XLogP of 5.85, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-6-[4-[(3-fluorophenyl)methoxy]phenyl]-2,2-dimethyl-4-oxohexan-3-yl]carbamate is sourced from PubChem (CID 58115531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).