methyl (4S)-1-benzyl-5-[(1S)-2-chloro-1-hydroxyethyl]-2-oxo-3-(9-phenylfluoren-9-yl)imidazolidine-4-carboxylate

C33H29ClN2O4 — CID 10626552

IUPACmethyl (4S)-1-benzyl-5-[(1S)-2-chloro-1-hydroxyethyl]-2-oxo-3-(9-phenylfluoren-9-yl)imidazolidine-4-carboxylate
SMILESCOC(=O)[C@@H]1C([C@H](O)CCl)N(Cc2ccccc2)C(=O)N1C1(c2ccccc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C33H29ClN2O4/c1-40-31(38)30-29(28(37)20-34)35(21-22-12-4-2-5-13-22)32(39)36(30)33(23-14-6-3-7-15-23)26-18-10-8-16-24(26)25-17-9-11-19-27(25)33/h2-19,28-30,37H,20-21H2,1H3/t28-,29?,30+/m1/s1
InChIKeyDCCQJUPZUGSPAC-MILORHPOSA-N
MW553.06 g/mol
LogP5.41
Rot. Bonds7

About methyl (4S)-1-benzyl-5-[(1S)-2-chloro-1-hydroxyethyl]-2-oxo-3-(9-phenylfluoren-9-yl)imidazolidine-4-carboxylate

methyl (4S)-1-benzyl-5-[(1S)-2-chloro-1-hydroxyethyl]-2-oxo-3-(9-phenylfluoren-9-yl)imidazolidine-4-carboxylate (PubChem CID 10626552) has the molecular formula C33H29ClN2O4 and a molecular weight of 553.06 g/mol. Its IUPAC name is methyl (4S)-1-benzyl-5-[(1S)-2-chloro-1-hydroxyethyl]-2-oxo-3-(9-phenylfluoren-9-yl)imidazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-1-benzyl-5-[(1S)-2-chloro-1-hydroxyethyl]-2-oxo-3-(9-phenylfluoren-9-yl)imidazolidine-4-carboxylate
PubChem CID10626552
Molecular FormulaC33H29ClN2O4
Molecular Weight553.06 g/mol
Exact Mass552.18
IUPAC Namemethyl (4S)-1-benzyl-5-[(1S)-2-chloro-1-hydroxyethyl]-2-oxo-3-(9-phenylfluoren-9-yl)imidazolidine-4-carboxylate
SMILESCOC(=O)[C@@H]1C([C@H](O)CCl)N(Cc2ccccc2)C(=O)N1C1(c2ccccc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C33H29ClN2O4/c1-40-31(38)30-29(28(37)20-34)35(21-22-12-4-2-5-13-22)32(39)36(30)33(23-14-6-3-7-15-23)26-18-10-8-16-24(26)25-17-9-11-19-27(25)33/h2-19,28-30,37H,20-21H2,1H3/t28-,29?,30+/m1/s1
InChIKeyDCCQJUPZUGSPAC-MILORHPOSA-N
XLogP5.41
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.06
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl (4S)-5-[(1R)-2-azido-1-hydroxyethyl]-1-benzyl-2-oxo-3-(9-phenylfluoren-9-yl)imidazolidine-4-carboxylate
CID 10602940
methyl (4S,5S)-1-benzyl-5-[(1S)-2-chloro-1-[(2S)-2-methoxy-2-phenylacetyl]oxyethyl]-2-oxo-3-(9-phenylfluoren-9-yl)imidazolidine-4-carboxylate
CID 15330264
methyl (2S,3S)-3-[(R)-(2-bromophenyl)-hydroxymethyl]-4-oxo-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate
CID 10650664
methyl (3R,4S)-1-benzyl-2-oxo-4-phenylazetidine-3-carboxylate
CID 10469773
methyl (2S)-4-oxo-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate
CID 11811064
methyl (2S,3S)-3-[(S)-1,3-benzodioxol-5-yl(hydroxy)methyl]-4-oxo-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate
CID 10530327
methyl (2S)-4-(2-aminoethyl)-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate
CID 21341463
methyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate
CID 23243948
methyl (2S,3R)-1-(1,3-dioxoisoindol-2-yl)-3-phenylaziridine-2-carboxylate
CID 11186331
methyl (2S)-3-phenyl-2-[(9-phenylfluoren-9-yl)amino]propanoate
CID 10669760
benzyl (2S,3S,4R)-3-(2-ethoxy-2-oxoethyl)-4-hydroxy-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate
CID 71479640
benzyl (2S,3S,4S)-3-(2-ethoxy-2-oxoethyl)-4-hydroxy-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate
CID 71479639

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-1-benzyl-5-[(1S)-2-chloro-1-hydroxyethyl]-2-oxo-3-(9-phenylfluoren-9-yl)imidazolidine-4-carboxylate?
The IUPAC name of methyl (4S)-1-benzyl-5-[(1S)-2-chloro-1-hydroxyethyl]-2-oxo-3-(9-phenylfluoren-9-yl)imidazolidine-4-carboxylate (CID 10626552) is methyl (4S)-1-benzyl-5-[(1S)-2-chloro-1-hydroxyethyl]-2-oxo-3-(9-phenylfluoren-9-yl)imidazolidine-4-carboxylate.
What is the SMILES notation for methyl (4S)-1-benzyl-5-[(1S)-2-chloro-1-hydroxyethyl]-2-oxo-3-(9-phenylfluoren-9-yl)imidazolidine-4-carboxylate?
The canonical SMILES for methyl (4S)-1-benzyl-5-[(1S)-2-chloro-1-hydroxyethyl]-2-oxo-3-(9-phenylfluoren-9-yl)imidazolidine-4-carboxylate is COC(=O)[C@@H]1C([C@H](O)CCl)N(Cc2ccccc2)C(=O)N1C1(c2ccccc2)c2ccccc2-c2ccccc21.
What is the InChIKey of methyl (4S)-1-benzyl-5-[(1S)-2-chloro-1-hydroxyethyl]-2-oxo-3-(9-phenylfluoren-9-yl)imidazolidine-4-carboxylate?
The InChIKey is DCCQJUPZUGSPAC-MILORHPOSA-N. The full InChI is InChI=1S/C33H29ClN2O4/c1-40-31(38)30-29(28(37)20-34)35(21-22-12-4-2-5-13-22)32(39)36(30)33(23-14-6-3-7-15-23)26-18-10-8-16-24(26)25-17-9-11-19-27(25)33/h2-19,28-30,37H,20-21H2,1H3/t28-,29?,30+/m1/s1.
What are the key properties of methyl (4S)-1-benzyl-5-[(1S)-2-chloro-1-hydroxyethyl]-2-oxo-3-(9-phenylfluoren-9-yl)imidazolidine-4-carboxylate?
methyl (4S)-1-benzyl-5-[(1S)-2-chloro-1-hydroxyethyl]-2-oxo-3-(9-phenylfluoren-9-yl)imidazolidine-4-carboxylate has a molecular weight of 553.06 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-1-benzyl-5-[(1S)-2-chloro-1-hydroxyethyl]-2-oxo-3-(9-phenylfluoren-9-yl)imidazolidine-4-carboxylate is sourced from PubChem (CID 10626552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).