9H-fluoren-9-ylmethyl (2S)-2-(2-formyl-4-nitrophenyl)sulfanylcarbonylpyrrolidine-1-carboxylate

C27H22N2O6S — CID 101237843

IUPAC9H-fluoren-9-ylmethyl (2S)-2-(2-formyl-4-nitrophenyl)sulfanylcarbonylpyrrolidine-1-carboxylate
SMILESO=Cc1cc([N+](=O)[O-])ccc1SC(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H22N2O6S/c30-15-17-14-18(29(33)34)11-12-25(17)36-26(31)24-10-5-13-28(24)27(32)35-16-23-21-8-3-1-6-19(21)20-7-2-4-9-22(20)23/h1-4,6-9,11-12,14-15,23-24H,5,10,13,16H2/t24-/m0/s1
InChIKeyCLCVYKSAXUIOAV-DEOSSOPVSA-N
MW502.55 g/mol
LogP5.44
Rot. Bonds6

About 9H-fluoren-9-ylmethyl (2S)-2-(2-formyl-4-nitrophenyl)sulfanylcarbonylpyrrolidine-1-carboxylate

9H-fluoren-9-ylmethyl (2S)-2-(2-formyl-4-nitrophenyl)sulfanylcarbonylpyrrolidine-1-carboxylate (PubChem CID 101237843) has the molecular formula C27H22N2O6S and a molecular weight of 502.55 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl (2S)-2-(2-formyl-4-nitrophenyl)sulfanylcarbonylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl (2S)-2-(2-formyl-4-nitrophenyl)sulfanylcarbonylpyrrolidine-1-carboxylate
PubChem CID101237843
Molecular FormulaC27H22N2O6S
Molecular Weight502.55 g/mol
Exact Mass502.12
IUPAC Name9H-fluoren-9-ylmethyl (2S)-2-(2-formyl-4-nitrophenyl)sulfanylcarbonylpyrrolidine-1-carboxylate
SMILESO=Cc1cc([N+](=O)[O-])ccc1SC(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H22N2O6S/c30-15-17-14-18(29(33)34)11-12-25(17)36-26(31)24-10-5-13-28(24)27(32)35-16-23-21-8-3-1-6-19(21)20-7-2-4-9-22(20)23/h1-4,6-9,11-12,14-15,23-24H,5,10,13,16H2/t24-/m0/s1
InChIKeyCLCVYKSAXUIOAV-DEOSSOPVSA-N
XLogP5.44
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.55
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl (2R)-2-(2-formylphenyl)selanylcarbonylpyrrolidine-1-carboxylate
CID 140685279
9H-fluoren-9-ylmethyl (2S)-2-(2,2,2-triphenylacetyl)pyrrolidine-1-carboxylate
CID 175704806
(2S)-1-[(2R)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 96531841
(2R)-1-(9H-fluoren-9-ylmethoxycarbonyl)azepane-2-carboxylic acid
CID 96567444
(4-nitrophenyl) (2S)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
CID 175749148
9H-fluoren-9-ylmethyl 4-(4-aminophenoxy)piperidine-1-carboxylate;9H-fluoren-9-ylmethyl 4-(4-nitrophenoxy)piperidine-1-carboxylate
CID 167688800
2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-2-yl]acetate
CID 86295162
9H-fluoren-9-ylmethyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate
CID 10872065
4-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]oxymethyl]benzoic acid
CID 10254180
2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]oxy-3-phenylpropanoic acid
CID 174237370
1-(2-formyl-4-nitrophenyl)piperidine-3-carboxamide
CID 43083193
9H-fluoren-9-ylmethyl (2S)-2-[[2-(methylamino)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 59454334

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl (2S)-2-(2-formyl-4-nitrophenyl)sulfanylcarbonylpyrrolidine-1-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl (2S)-2-(2-formyl-4-nitrophenyl)sulfanylcarbonylpyrrolidine-1-carboxylate (CID 101237843) is 9H-fluoren-9-ylmethyl (2S)-2-(2-formyl-4-nitrophenyl)sulfanylcarbonylpyrrolidine-1-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl (2S)-2-(2-formyl-4-nitrophenyl)sulfanylcarbonylpyrrolidine-1-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl (2S)-2-(2-formyl-4-nitrophenyl)sulfanylcarbonylpyrrolidine-1-carboxylate is O=Cc1cc([N+](=O)[O-])ccc1SC(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl (2S)-2-(2-formyl-4-nitrophenyl)sulfanylcarbonylpyrrolidine-1-carboxylate?
The InChIKey is CLCVYKSAXUIOAV-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H22N2O6S/c30-15-17-14-18(29(33)34)11-12-25(17)36-26(31)24-10-5-13-28(24)27(32)35-16-23-21-8-3-1-6-19(21)20-7-2-4-9-22(20)23/h1-4,6-9,11-12,14-15,23-24H,5,10,13,16H2/t24-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl (2S)-2-(2-formyl-4-nitrophenyl)sulfanylcarbonylpyrrolidine-1-carboxylate?
9H-fluoren-9-ylmethyl (2S)-2-(2-formyl-4-nitrophenyl)sulfanylcarbonylpyrrolidine-1-carboxylate has a molecular weight of 502.55 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl (2S)-2-(2-formyl-4-nitrophenyl)sulfanylcarbonylpyrrolidine-1-carboxylate is sourced from PubChem (CID 101237843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).