methyl (2S,3S)-3-[(R)-(2-bromophenyl)-hydroxymethyl]-4-oxo-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate

C32H26BrNO4 — CID 10650664

IUPACmethyl (2S,3S)-3-[(R)-(2-bromophenyl)-hydroxymethyl]-4-oxo-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]([C@@H](O)c2ccccc2Br)C(=O)CN1C1(c2ccccc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C32H26BrNO4/c1-38-31(37)29-28(30(36)23-15-7-10-18-26(23)33)27(35)19-34(29)32(20-11-3-2-4-12-20)24-16-8-5-13-21(24)22-14-6-9-17-25(22)32/h2-18,28-30,36H,19H2,1H3/t28-,29-,30-/m0/s1
InChIKeyWYUZWUNLDUVKCA-DTXPUJKBSA-N
MW568.47 g/mol
LogP5.50
Rot. Bonds5

About methyl (2S,3S)-3-[(R)-(2-bromophenyl)-hydroxymethyl]-4-oxo-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate

methyl (2S,3S)-3-[(R)-(2-bromophenyl)-hydroxymethyl]-4-oxo-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate (PubChem CID 10650664) has the molecular formula C32H26BrNO4 and a molecular weight of 568.47 g/mol. Its IUPAC name is methyl (2S,3S)-3-[(R)-(2-bromophenyl)-hydroxymethyl]-4-oxo-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-[(R)-(2-bromophenyl)-hydroxymethyl]-4-oxo-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate
PubChem CID10650664
Molecular FormulaC32H26BrNO4
Molecular Weight568.47 g/mol
Exact Mass567.10
IUPAC Namemethyl (2S,3S)-3-[(R)-(2-bromophenyl)-hydroxymethyl]-4-oxo-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]([C@@H](O)c2ccccc2Br)C(=O)CN1C1(c2ccccc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C32H26BrNO4/c1-38-31(37)29-28(30(36)23-15-7-10-18-26(23)33)27(35)19-34(29)32(20-11-3-2-4-12-20)24-16-8-5-13-21(24)22-14-6-9-17-25(22)32/h2-18,28-30,36H,19H2,1H3/t28-,29-,30-/m0/s1
InChIKeyWYUZWUNLDUVKCA-DTXPUJKBSA-N
XLogP5.50
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.47
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2S,3S)-3-[(R)-(2-bromophenyl)-hydroxymethyl]-4-oxo-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-[(R)-(2-bromophenyl)-hydroxymethyl]-4-oxo-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,3S)-3-[(R)-(2-bromophenyl)-hydroxymethyl]-4-oxo-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate (CID 10650664) is methyl (2S,3S)-3-[(R)-(2-bromophenyl)-hydroxymethyl]-4-oxo-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-3-[(R)-(2-bromophenyl)-hydroxymethyl]-4-oxo-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-3-[(R)-(2-bromophenyl)-hydroxymethyl]-4-oxo-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1[C@@H]([C@@H](O)c2ccccc2Br)C(=O)CN1C1(c2ccccc2)c2ccccc2-c2ccccc21.
What is the InChIKey of methyl (2S,3S)-3-[(R)-(2-bromophenyl)-hydroxymethyl]-4-oxo-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate?
The InChIKey is WYUZWUNLDUVKCA-DTXPUJKBSA-N. The full InChI is InChI=1S/C32H26BrNO4/c1-38-31(37)29-28(30(36)23-15-7-10-18-26(23)33)27(35)19-34(29)32(20-11-3-2-4-12-20)24-16-8-5-13-21(24)22-14-6-9-17-25(22)32/h2-18,28-30,36H,19H2,1H3/t28-,29-,30-/m0/s1.
What are the key properties of methyl (2S,3S)-3-[(R)-(2-bromophenyl)-hydroxymethyl]-4-oxo-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate?
methyl (2S,3S)-3-[(R)-(2-bromophenyl)-hydroxymethyl]-4-oxo-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate has a molecular weight of 568.47 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-[(R)-(2-bromophenyl)-hydroxymethyl]-4-oxo-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 10650664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).