(4-nitrophenyl)methyl 2-[(2S,4R)-4-methylsulfonyloxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]-1,5-thiazocane-5-carboxylate

C27H32N4O11S2 — CID 139616524

IUPAC(4-nitrophenyl)methyl 2-[(2S,4R)-4-methylsulfonyloxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]-1,5-thiazocane-5-carboxylate
SMILESCS(=O)(=O)O[C@@H]1C[C@@H](C2CCN(C(=O)OCc3ccc([N+](=O)[O-])cc3)CCCS2)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C27H32N4O11S2/c1-44(38,39)42-23-15-24(29(16-23)27(33)41-18-20-5-9-22(10-6-20)31(36)37)25-11-13-28(12-2-14-43-25)26(32)40-17-19-3-7-21(8-4-19)30(34)35/h3-10,23-25H,2,11-18H2,1H3/t23-,24+,25?/m1/s1
InChIKeyFSAXHKVAXKVYMY-CSIQULDISA-N
MW652.70 g/mol
LogP4.09
Rot. Bonds9

About (4-nitrophenyl)methyl 2-[(2S,4R)-4-methylsulfonyloxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]-1,5-thiazocane-5-carboxylate

(4-nitrophenyl)methyl 2-[(2S,4R)-4-methylsulfonyloxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]-1,5-thiazocane-5-carboxylate (PubChem CID 139616524) has the molecular formula C27H32N4O11S2 and a molecular weight of 652.70 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-[(2S,4R)-4-methylsulfonyloxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]-1,5-thiazocane-5-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-[(2S,4R)-4-methylsulfonyloxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]-1,5-thiazocane-5-carboxylate
PubChem CID139616524
Molecular FormulaC27H32N4O11S2
Molecular Weight652.70 g/mol
Exact Mass652.15
IUPAC Name(4-nitrophenyl)methyl 2-[(2S,4R)-4-methylsulfonyloxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]-1,5-thiazocane-5-carboxylate
SMILESCS(=O)(=O)O[C@@H]1C[C@@H](C2CCN(C(=O)OCc3ccc([N+](=O)[O-])cc3)CCCS2)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C27H32N4O11S2/c1-44(38,39)42-23-15-24(29(16-23)27(33)41-18-20-5-9-22(10-6-20)31(36)37)25-11-13-28(12-2-14-43-25)26(32)40-17-19-3-7-21(8-4-19)30(34)35/h3-10,23-25H,2,11-18H2,1H3/t23-,24+,25?/m1/s1
InChIKeyFSAXHKVAXKVYMY-CSIQULDISA-N
XLogP4.09
TPSA188.73 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.70
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl 4-methylsulfonyloxypiperidine-1-carboxylate
CID 22242766
(4-nitrophenyl)methyl (2S,4R)-2-cyano-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 18638793
(4-nitrophenyl)methyl (2S,4R)-2-[(1R,2R)-2-(dimethylcarbamoyl)cyclopropyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 57235017
(4-nitrophenyl)methyl 2-[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidin-2-yl]thiomorpholine-4-carboxylate
CID 10745495
(4-nitrophenyl)methyl (2S,4R)-2-(acetamidomethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 139608447
(4-nitrophenyl)methyl (2S,4R)-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 86752003
(4-nitrophenyl)methyl (2S,4R)-2-[(2-amino-2-oxoethoxy)methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 18641549
(4-nitrophenyl)methyl (2S,4R)-2-[(1R)-1-hydroxy-3-[1-[(4-nitrophenyl)methoxycarbonyl]piperidin-4-yl]sulfanylpropyl]-4-methylsulfonyloxypiperidine-1-carboxylate
CID 139659177
2-O-ethoxycarbonyl 1-O-[(4-nitrophenyl)methyl] (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate
CID 25054909
(4-nitrophenyl)methyl (2S,4R)-2-(3-methyl-2-oxoimidazolidine-1-carbonyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 18639280
(4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(3R)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]pyrrolidine-1-carboxylate
CID 10673368
(4-nitrophenyl)methyl (2S,4S)-4-methylsulfonyloxy-2-[2-(1,2-oxazol-5-yl)ethenyl]pyrrolidine-1-carboxylate
CID 173270117

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-[(2S,4R)-4-methylsulfonyloxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]-1,5-thiazocane-5-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl 2-[(2S,4R)-4-methylsulfonyloxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]-1,5-thiazocane-5-carboxylate (CID 139616524) is (4-nitrophenyl)methyl 2-[(2S,4R)-4-methylsulfonyloxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]-1,5-thiazocane-5-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-[(2S,4R)-4-methylsulfonyloxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]-1,5-thiazocane-5-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl 2-[(2S,4R)-4-methylsulfonyloxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]-1,5-thiazocane-5-carboxylate is CS(=O)(=O)O[C@@H]1C[C@@H](C2CCN(C(=O)OCc3ccc([N+](=O)[O-])cc3)CCCS2)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of (4-nitrophenyl)methyl 2-[(2S,4R)-4-methylsulfonyloxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]-1,5-thiazocane-5-carboxylate?
The InChIKey is FSAXHKVAXKVYMY-CSIQULDISA-N. The full InChI is InChI=1S/C27H32N4O11S2/c1-44(38,39)42-23-15-24(29(16-23)27(33)41-18-20-5-9-22(10-6-20)31(36)37)25-11-13-28(12-2-14-43-25)26(32)40-17-19-3-7-21(8-4-19)30(34)35/h3-10,23-25H,2,11-18H2,1H3/t23-,24+,25?/m1/s1.
What are the key properties of (4-nitrophenyl)methyl 2-[(2S,4R)-4-methylsulfonyloxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]-1,5-thiazocane-5-carboxylate?
(4-nitrophenyl)methyl 2-[(2S,4R)-4-methylsulfonyloxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]-1,5-thiazocane-5-carboxylate has a molecular weight of 652.70 g/mol, XLogP of 4.09, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-[(2S,4R)-4-methylsulfonyloxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]-1,5-thiazocane-5-carboxylate is sourced from PubChem (CID 139616524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).