trans-[2-(7-bromo-9,9-dimethylfluoren-2-yl)-2-oxoethyl] (1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate

C28H32BrNO5 — CID 71254680

IUPACtrans-[2-(7-bromo-9,9-dimethylfluoren-2-yl)-2-oxoethyl] (1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1C(=O)OCC(=O)c1ccc2c(c1)C(C)(C)c1cc(Br)ccc1-2
InChIInChI=1S/C28H32BrNO5/c1-27(2,3)35-26(33)30-23-8-6-7-20(23)25(32)34-15-24(31)16-9-11-18-19-12-10-17(29)14-22(19)28(4,5)21(18)13-16/h9-14,20,23H,6-8,15H2,1-5H3,(H,30,33)/t20-,23-/m0/s1
InChIKeyYIIZACKJCZDYIZ-REWPJTCUSA-N
MW542.47 g/mol
LogP6.17
Rot. Bonds5

About trans-[2-(7-bromo-9,9-dimethylfluoren-2-yl)-2-oxoethyl] (1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate

trans-[2-(7-bromo-9,9-dimethylfluoren-2-yl)-2-oxoethyl] (1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate (PubChem CID 71254680) has the molecular formula C28H32BrNO5 and a molecular weight of 542.47 g/mol. Its IUPAC name is trans-[2-(7-bromo-9,9-dimethylfluoren-2-yl)-2-oxoethyl] (1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-[2-(7-bromo-9,9-dimethylfluoren-2-yl)-2-oxoethyl] (1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
PubChem CID71254680
Molecular FormulaC28H32BrNO5
Molecular Weight542.47 g/mol
Exact Mass541.15
IUPAC Nametrans-[2-(7-bromo-9,9-dimethylfluoren-2-yl)-2-oxoethyl] (1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1C(=O)OCC(=O)c1ccc2c(c1)C(C)(C)c1cc(Br)ccc1-2
InChIInChI=1S/C28H32BrNO5/c1-27(2,3)35-26(33)30-23-8-6-7-20(23)25(32)34-15-24(31)16-9-11-18-19-12-10-17(29)14-22(19)28(4,5)21(18)13-16/h9-14,20,23H,6-8,15H2,1-5H3,(H,30,33)/t20-,23-/m0/s1
InChIKeyYIIZACKJCZDYIZ-REWPJTCUSA-N
XLogP6.17
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.47
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-[2-(7-bromo-9,9-dimethylfluoren-2-yl)-2-oxoethyl] (1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate?
The IUPAC name of trans-[2-(7-bromo-9,9-dimethylfluoren-2-yl)-2-oxoethyl] (1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate (CID 71254680) is trans-[2-(7-bromo-9,9-dimethylfluoren-2-yl)-2-oxoethyl] (1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate.
What is the SMILES notation for trans-[2-(7-bromo-9,9-dimethylfluoren-2-yl)-2-oxoethyl] (1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate?
The canonical SMILES for trans-[2-(7-bromo-9,9-dimethylfluoren-2-yl)-2-oxoethyl] (1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate is CC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1C(=O)OCC(=O)c1ccc2c(c1)C(C)(C)c1cc(Br)ccc1-2.
What is the InChIKey of trans-[2-(7-bromo-9,9-dimethylfluoren-2-yl)-2-oxoethyl] (1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate?
The InChIKey is YIIZACKJCZDYIZ-REWPJTCUSA-N. The full InChI is InChI=1S/C28H32BrNO5/c1-27(2,3)35-26(33)30-23-8-6-7-20(23)25(32)34-15-24(31)16-9-11-18-19-12-10-17(29)14-22(19)28(4,5)21(18)13-16/h9-14,20,23H,6-8,15H2,1-5H3,(H,30,33)/t20-,23-/m0/s1.
What are the key properties of trans-[2-(7-bromo-9,9-dimethylfluoren-2-yl)-2-oxoethyl] (1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate?
trans-[2-(7-bromo-9,9-dimethylfluoren-2-yl)-2-oxoethyl] (1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate has a molecular weight of 542.47 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[2-(7-bromo-9,9-dimethylfluoren-2-yl)-2-oxoethyl] (1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate is sourced from PubChem (CID 71254680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).