9H-fluoren-9-ylmethyl (2S)-2-[(E,1R,2S)-4-acetamido-2-acetyloxy-3-bromo-1-hydroxy-5-methoxy-5-oxopent-3-enyl]aziridine-1-carboxylate

C27H27BrN2O8 — CID 101041880

IUPAC9H-fluoren-9-ylmethyl (2S)-2-[(E,1R,2S)-4-acetamido-2-acetyloxy-3-bromo-1-hydroxy-5-methoxy-5-oxopent-3-enyl]aziridine-1-carboxylate
SMILESCOC(=O)/C(NC(C)=O)=C(\Br)[C@@H](OC(C)=O)[C@H](O)[C@@H]1CN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H27BrN2O8/c1-14(31)29-23(26(34)36-3)22(28)25(38-15(2)32)24(33)21-12-30(21)27(35)37-13-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h4-11,20-21,24-25,33H,12-13H2,1-3H3,(H,29,31)/b23-22+/t21-,24+,25+,30?/m0/s1
InChIKeyHWBPDRUSYLMYIH-WFXIVSDASA-N
MW587.42 g/mol
LogP2.83
Rot. Bonds8

About 9H-fluoren-9-ylmethyl (2S)-2-[(E,1R,2S)-4-acetamido-2-acetyloxy-3-bromo-1-hydroxy-5-methoxy-5-oxopent-3-enyl]aziridine-1-carboxylate

9H-fluoren-9-ylmethyl (2S)-2-[(E,1R,2S)-4-acetamido-2-acetyloxy-3-bromo-1-hydroxy-5-methoxy-5-oxopent-3-enyl]aziridine-1-carboxylate (PubChem CID 101041880) has the molecular formula C27H27BrN2O8 and a molecular weight of 587.42 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl (2S)-2-[(E,1R,2S)-4-acetamido-2-acetyloxy-3-bromo-1-hydroxy-5-methoxy-5-oxopent-3-enyl]aziridine-1-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl (2S)-2-[(E,1R,2S)-4-acetamido-2-acetyloxy-3-bromo-1-hydroxy-5-methoxy-5-oxopent-3-enyl]aziridine-1-carboxylate
PubChem CID101041880
Molecular FormulaC27H27BrN2O8
Molecular Weight587.42 g/mol
Exact Mass586.10
IUPAC Name9H-fluoren-9-ylmethyl (2S)-2-[(E,1R,2S)-4-acetamido-2-acetyloxy-3-bromo-1-hydroxy-5-methoxy-5-oxopent-3-enyl]aziridine-1-carboxylate
SMILESCOC(=O)/C(NC(C)=O)=C(\Br)[C@@H](OC(C)=O)[C@H](O)[C@@H]1CN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H27BrN2O8/c1-14(31)29-23(26(34)36-3)22(28)25(38-15(2)32)24(33)21-12-30(21)27(35)37-13-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h4-11,20-21,24-25,33H,12-13H2,1-3H3,(H,29,31)/b23-22+/t21-,24+,25+,30?/m0/s1
InChIKeyHWBPDRUSYLMYIH-WFXIVSDASA-N
XLogP2.83
TPSA131.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.42
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl 2-(1-methoxyethyl)-4-methylpyrrolidine-1-carboxylate
CID 91556810
1-O-(9H-fluoren-9-ylmethyl) 2-O-methyl (2S)-aziridine-1,2-dicarboxylate
CID 146517519
methyl (2S)-5-acetamido-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
CID 167321881
9H-fluoren-9-ylmethyl 3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 76652146
9H-fluoren-9-ylmethyl (2S,4R)-2,4-dimethylpyrrolidine-1-carboxylate
CID 58682773
9H-fluoren-9-ylmethyl (2S,4R)-2-carbonofluoridoyl-4-fluoropyrrolidine-1-carboxylate
CID 46841192
1-O-(9H-fluoren-9-ylmethyl) 2-O-methyl (2S,4R)-4-carbonochloridoyloxypyrrolidine-1,2-dicarboxylate
CID 10906114
9H-fluoren-9-ylmethyl 4-(1-hydroxyethyl)piperidine-1-carboxylate
CID 106837102
9H-fluoren-9-ylmethyl 4-acetylpiperazine-1-carboxylate
CID 59751608
2-[(2S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methoxypyrrolidin-2-yl]acetic acid
CID 155821603
9H-fluoren-9-ylmethyl 2-bromoacetate
CID 86059891
9H-fluoren-9-ylmethyl N-[(2R)-pentan-2-yl]carbamate
CID 142703958

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl (2S)-2-[(E,1R,2S)-4-acetamido-2-acetyloxy-3-bromo-1-hydroxy-5-methoxy-5-oxopent-3-enyl]aziridine-1-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl (2S)-2-[(E,1R,2S)-4-acetamido-2-acetyloxy-3-bromo-1-hydroxy-5-methoxy-5-oxopent-3-enyl]aziridine-1-carboxylate (CID 101041880) is 9H-fluoren-9-ylmethyl (2S)-2-[(E,1R,2S)-4-acetamido-2-acetyloxy-3-bromo-1-hydroxy-5-methoxy-5-oxopent-3-enyl]aziridine-1-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl (2S)-2-[(E,1R,2S)-4-acetamido-2-acetyloxy-3-bromo-1-hydroxy-5-methoxy-5-oxopent-3-enyl]aziridine-1-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl (2S)-2-[(E,1R,2S)-4-acetamido-2-acetyloxy-3-bromo-1-hydroxy-5-methoxy-5-oxopent-3-enyl]aziridine-1-carboxylate is COC(=O)/C(NC(C)=O)=C(\Br)[C@@H](OC(C)=O)[C@H](O)[C@@H]1CN1C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl (2S)-2-[(E,1R,2S)-4-acetamido-2-acetyloxy-3-bromo-1-hydroxy-5-methoxy-5-oxopent-3-enyl]aziridine-1-carboxylate?
The InChIKey is HWBPDRUSYLMYIH-WFXIVSDASA-N. The full InChI is InChI=1S/C27H27BrN2O8/c1-14(31)29-23(26(34)36-3)22(28)25(38-15(2)32)24(33)21-12-30(21)27(35)37-13-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h4-11,20-21,24-25,33H,12-13H2,1-3H3,(H,29,31)/b23-22+/t21-,24+,25+,30?/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl (2S)-2-[(E,1R,2S)-4-acetamido-2-acetyloxy-3-bromo-1-hydroxy-5-methoxy-5-oxopent-3-enyl]aziridine-1-carboxylate?
9H-fluoren-9-ylmethyl (2S)-2-[(E,1R,2S)-4-acetamido-2-acetyloxy-3-bromo-1-hydroxy-5-methoxy-5-oxopent-3-enyl]aziridine-1-carboxylate has a molecular weight of 587.42 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl (2S)-2-[(E,1R,2S)-4-acetamido-2-acetyloxy-3-bromo-1-hydroxy-5-methoxy-5-oxopent-3-enyl]aziridine-1-carboxylate is sourced from PubChem (CID 101041880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).