2-[2-(7-bromo-9,10-dihydrophenanthren-2-yl)-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid

C26H28BrNO5 — CID 66788368

IUPAC2-[2-(7-bromo-9,10-dihydrophenanthren-2-yl)-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)C1(CC(=O)c2ccc3c(c2)CCc2cc(Br)ccc2-3)CCCN1C(=O)O
InChIInChI=1S/C26H28BrNO5/c1-25(2,3)33-23(30)26(11-4-12-28(26)24(31)32)15-22(29)18-7-9-20-16(13-18)5-6-17-14-19(27)8-10-21(17)20/h7-10,13-14H,4-6,11-12,15H2,1-3H3,(H,31,32)
InChIKeyHTMFPMSQGVIVCD-UHFFFAOYSA-N
MW514.42 g/mol
LogP5.64
Rot. Bonds4

About 2-[2-(7-bromo-9,10-dihydrophenanthren-2-yl)-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid

2-[2-(7-bromo-9,10-dihydrophenanthren-2-yl)-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid (PubChem CID 66788368) has the molecular formula C26H28BrNO5 and a molecular weight of 514.42 g/mol. Its IUPAC name is 2-[2-(7-bromo-9,10-dihydrophenanthren-2-yl)-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(7-bromo-9,10-dihydrophenanthren-2-yl)-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid
PubChem CID66788368
Molecular FormulaC26H28BrNO5
Molecular Weight514.42 g/mol
Exact Mass513.12
IUPAC Name2-[2-(7-bromo-9,10-dihydrophenanthren-2-yl)-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)C1(CC(=O)c2ccc3c(c2)CCc2cc(Br)ccc2-3)CCCN1C(=O)O
InChIInChI=1S/C26H28BrNO5/c1-25(2,3)33-23(30)26(11-4-12-28(26)24(31)32)15-22(29)18-7-9-20-16(13-18)5-6-17-14-19(27)8-10-21(17)20/h7-10,13-14H,4-6,11-12,15H2,1-3H3,(H,31,32)
InChIKeyHTMFPMSQGVIVCD-UHFFFAOYSA-N
XLogP5.64
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.42
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(7-bromo-9,10-dihydrophenanthren-2-yl)-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[2-(7-bromo-9,10-dihydrophenanthren-2-yl)-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid (CID 66788368) is 2-[2-(7-bromo-9,10-dihydrophenanthren-2-yl)-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[2-(7-bromo-9,10-dihydrophenanthren-2-yl)-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[2-(7-bromo-9,10-dihydrophenanthren-2-yl)-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid is CC(C)(C)OC(=O)C1(CC(=O)c2ccc3c(c2)CCc2cc(Br)ccc2-3)CCCN1C(=O)O.
What is the InChIKey of 2-[2-(7-bromo-9,10-dihydrophenanthren-2-yl)-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid?
The InChIKey is HTMFPMSQGVIVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrNO5/c1-25(2,3)33-23(30)26(11-4-12-28(26)24(31)32)15-22(29)18-7-9-20-16(13-18)5-6-17-14-19(27)8-10-21(17)20/h7-10,13-14H,4-6,11-12,15H2,1-3H3,(H,31,32).
What are the key properties of 2-[2-(7-bromo-9,10-dihydrophenanthren-2-yl)-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid?
2-[2-(7-bromo-9,10-dihydrophenanthren-2-yl)-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid has a molecular weight of 514.42 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(7-bromo-9,10-dihydrophenanthren-2-yl)-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 66788368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).