1-[2-(7-bromo-9H-fluoren-2-yl)-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid

C26H28BrNO5 — CID 71254946

IUPAC1-[2-(7-bromo-9H-fluoren-2-yl)-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1CCCC1(CC(=O)c1ccc2c(c1)Cc1cc(Br)ccc1-2)C(=O)O
InChIInChI=1S/C26H28BrNO5/c1-25(2,3)33-24(32)28-22-5-4-10-26(22,23(30)31)14-21(29)15-6-8-19-16(11-15)12-17-13-18(27)7-9-20(17)19/h6-9,11,13,22H,4-5,10,12,14H2,1-3H3,(H,28,32)(H,30,31)
InChIKeyXKPZCCIPPWGLNM-UHFFFAOYSA-N
MW514.42 g/mol
LogP5.74
Rot. Bonds5

About 1-[2-(7-bromo-9H-fluoren-2-yl)-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid

1-[2-(7-bromo-9H-fluoren-2-yl)-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid (PubChem CID 71254946) has the molecular formula C26H28BrNO5 and a molecular weight of 514.42 g/mol. Its IUPAC name is 1-[2-(7-bromo-9H-fluoren-2-yl)-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(7-bromo-9H-fluoren-2-yl)-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
PubChem CID71254946
Molecular FormulaC26H28BrNO5
Molecular Weight514.42 g/mol
Exact Mass513.12
IUPAC Name1-[2-(7-bromo-9H-fluoren-2-yl)-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1CCCC1(CC(=O)c1ccc2c(c1)Cc1cc(Br)ccc1-2)C(=O)O
InChIInChI=1S/C26H28BrNO5/c1-25(2,3)33-24(32)28-22-5-4-10-26(22,23(30)31)14-21(29)15-6-8-19-16(11-15)12-17-13-18(27)7-9-20(17)19/h6-9,11,13,22H,4-5,10,12,14H2,1-3H3,(H,28,32)(H,30,31)
InChIKeyXKPZCCIPPWGLNM-UHFFFAOYSA-N
XLogP5.74
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.42
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(7-bromo-9H-fluoren-2-yl)-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[2-(7-bromo-9H-fluoren-2-yl)-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid (CID 71254946) is 1-[2-(7-bromo-9H-fluoren-2-yl)-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(7-bromo-9H-fluoren-2-yl)-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[2-(7-bromo-9H-fluoren-2-yl)-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid is CC(C)(C)OC(=O)NC1CCCC1(CC(=O)c1ccc2c(c1)Cc1cc(Br)ccc1-2)C(=O)O.
What is the InChIKey of 1-[2-(7-bromo-9H-fluoren-2-yl)-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid?
The InChIKey is XKPZCCIPPWGLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrNO5/c1-25(2,3)33-24(32)28-22-5-4-10-26(22,23(30)31)14-21(29)15-6-8-19-16(11-15)12-17-13-18(27)7-9-20(17)19/h6-9,11,13,22H,4-5,10,12,14H2,1-3H3,(H,28,32)(H,30,31).
What are the key properties of 1-[2-(7-bromo-9H-fluoren-2-yl)-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid?
1-[2-(7-bromo-9H-fluoren-2-yl)-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid has a molecular weight of 514.42 g/mol, XLogP of 5.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(7-bromo-9H-fluoren-2-yl)-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 71254946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).