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

C25H32FNO4 — CID 58115539

IUPACtert-butyl N-[(3R)-6-[4-[(3-fluorophenyl)methoxy]phenyl]-2-methyl-4-oxohexan-3-yl]carbamate
SMILESCC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)CCc1ccc(OCc2cccc(F)c2)cc1
InChIInChI=1S/C25H32FNO4/c1-17(2)23(27-24(29)31-25(3,4)5)22(28)14-11-18-9-12-21(13-10-18)30-16-19-7-6-8-20(26)15-19/h6-10,12-13,15,17,23H,11,14,16H2,1-5H3,(H,27,29)/t23-/m1/s1
InChIKeyAJCBUQUEPNOJFS-HSZRJFAPSA-N
MW429.53 g/mol
LogP5.46
Rot. Bonds9

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

tert-butyl N-[(3R)-6-[4-[(3-fluorophenyl)methoxy]phenyl]-2-methyl-4-oxohexan-3-yl]carbamate (PubChem CID 58115539) has the molecular formula C25H32FNO4 and a molecular weight of 429.53 g/mol. Its IUPAC name is tert-butyl N-[(3R)-6-[4-[(3-fluorophenyl)methoxy]phenyl]-2-methyl-4-oxohexan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-6-[4-[(3-fluorophenyl)methoxy]phenyl]-2-methyl-4-oxohexan-3-yl]carbamate
PubChem CID58115539
Molecular FormulaC25H32FNO4
Molecular Weight429.53 g/mol
Exact Mass429.23
IUPAC Nametert-butyl N-[(3R)-6-[4-[(3-fluorophenyl)methoxy]phenyl]-2-methyl-4-oxohexan-3-yl]carbamate
SMILESCC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)CCc1ccc(OCc2cccc(F)c2)cc1
InChIInChI=1S/C25H32FNO4/c1-17(2)23(27-24(29)31-25(3,4)5)22(28)14-11-18-9-12-21(13-10-18)30-16-19-7-6-8-20(26)15-19/h6-10,12-13,15,17,23H,11,14,16H2,1-5H3,(H,27,29)/t23-/m1/s1
InChIKeyAJCBUQUEPNOJFS-HSZRJFAPSA-N
XLogP5.46
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.53
LogP ≤ 55.46
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-methyl-4-oxohexan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-6-[4-[(3-fluorophenyl)methoxy]phenyl]-2-methyl-4-oxohexan-3-yl]carbamate (CID 58115539) is tert-butyl N-[(3R)-6-[4-[(3-fluorophenyl)methoxy]phenyl]-2-methyl-4-oxohexan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-6-[4-[(3-fluorophenyl)methoxy]phenyl]-2-methyl-4-oxohexan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-6-[4-[(3-fluorophenyl)methoxy]phenyl]-2-methyl-4-oxohexan-3-yl]carbamate is CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)CCc1ccc(OCc2cccc(F)c2)cc1.
What is the InChIKey of tert-butyl N-[(3R)-6-[4-[(3-fluorophenyl)methoxy]phenyl]-2-methyl-4-oxohexan-3-yl]carbamate?
The InChIKey is AJCBUQUEPNOJFS-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H32FNO4/c1-17(2)23(27-24(29)31-25(3,4)5)22(28)14-11-18-9-12-21(13-10-18)30-16-19-7-6-8-20(26)15-19/h6-10,12-13,15,17,23H,11,14,16H2,1-5H3,(H,27,29)/t23-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-6-[4-[(3-fluorophenyl)methoxy]phenyl]-2-methyl-4-oxohexan-3-yl]carbamate?
tert-butyl N-[(3R)-6-[4-[(3-fluorophenyl)methoxy]phenyl]-2-methyl-4-oxohexan-3-yl]carbamate has a molecular weight of 429.53 g/mol, XLogP of 5.46, 9 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-methyl-4-oxohexan-3-yl]carbamate is sourced from PubChem (CID 58115539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).