(4-nitrophenyl)methyl (2S,4R)-2-[(1R)-1-hydroxy-3-[1-[(4-nitrophenyl)methoxycarbonyl]piperidin-4-yl]sulfanylpropyl]-4-methylsulfonyloxypiperidine-1-carboxylate

C30H38N4O12S2 — CID 139659177

IUPAC(4-nitrophenyl)methyl (2S,4R)-2-[(1R)-1-hydroxy-3-[1-[(4-nitrophenyl)methoxycarbonyl]piperidin-4-yl]sulfanylpropyl]-4-methylsulfonyloxypiperidine-1-carboxylate
SMILESCS(=O)(=O)O[C@@H]1CCN(C(=O)OCc2ccc([N+](=O)[O-])cc2)[C@H]([C@H](O)CCSC2CCN(C(=O)OCc3ccc([N+](=O)[O-])cc3)CC2)C1
InChIInChI=1S/C30H38N4O12S2/c1-48(42,43)46-25-10-16-32(30(37)45-20-22-4-8-24(9-5-22)34(40)41)27(18-25)28(35)13-17-47-26-11-14-31(15-12-26)29(36)44-19-21-2-6-23(7-3-21)33(38)39/h2-9,25-28,35H,10-20H2,1H3/t25-,27+,28-/m1/s1
InChIKeyLRTDIGHMVVXROT-FPNNDXFKSA-N
MW710.78 g/mol
LogP4.23
Rot. Bonds13

About (4-nitrophenyl)methyl (2S,4R)-2-[(1R)-1-hydroxy-3-[1-[(4-nitrophenyl)methoxycarbonyl]piperidin-4-yl]sulfanylpropyl]-4-methylsulfonyloxypiperidine-1-carboxylate

(4-nitrophenyl)methyl (2S,4R)-2-[(1R)-1-hydroxy-3-[1-[(4-nitrophenyl)methoxycarbonyl]piperidin-4-yl]sulfanylpropyl]-4-methylsulfonyloxypiperidine-1-carboxylate (PubChem CID 139659177) has the molecular formula C30H38N4O12S2 and a molecular weight of 710.78 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,4R)-2-[(1R)-1-hydroxy-3-[1-[(4-nitrophenyl)methoxycarbonyl]piperidin-4-yl]sulfanylpropyl]-4-methylsulfonyloxypiperidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2S,4R)-2-[(1R)-1-hydroxy-3-[1-[(4-nitrophenyl)methoxycarbonyl]piperidin-4-yl]sulfanylpropyl]-4-methylsulfonyloxypiperidine-1-carboxylate
PubChem CID139659177
Molecular FormulaC30H38N4O12S2
Molecular Weight710.78 g/mol
Exact Mass710.19
IUPAC Name(4-nitrophenyl)methyl (2S,4R)-2-[(1R)-1-hydroxy-3-[1-[(4-nitrophenyl)methoxycarbonyl]piperidin-4-yl]sulfanylpropyl]-4-methylsulfonyloxypiperidine-1-carboxylate
SMILESCS(=O)(=O)O[C@@H]1CCN(C(=O)OCc2ccc([N+](=O)[O-])cc2)[C@H]([C@H](O)CCSC2CCN(C(=O)OCc3ccc([N+](=O)[O-])cc3)CC2)C1
InChIInChI=1S/C30H38N4O12S2/c1-48(42,43)46-25-10-16-32(30(37)45-20-22-4-8-24(9-5-22)34(40)41)27(18-25)28(35)13-17-47-26-11-14-31(15-12-26)29(36)44-19-21-2-6-23(7-3-21)33(38)39/h2-9,25-28,35H,10-20H2,1H3/t25-,27+,28-/m1/s1
InChIKeyLRTDIGHMVVXROT-FPNNDXFKSA-N
XLogP4.23
TPSA208.96 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.78
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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,4S)-4-acetylsulfanyl-2-[(1R)-1-hydroxy-3-[(3S)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanylpropyl]pyrrolidine-1-carboxylate
CID 139659186
(4-nitrophenyl)methyl (2S,4R)-2-[(1R)-1-hydroxy-4-[(4-nitrophenyl)methoxycarbonylamino]butyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 10675232
(4-nitrophenyl)methyl 2-[(2S,4R)-4-methylsulfonyloxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]-1,5-thiazocane-5-carboxylate
CID 139616524
(4-nitrophenyl)methyl (2S,4R)-2-cyano-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 18638793
(4-nitrophenyl)methyl (2S,4R)-2-(acetamidomethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 139608447
(4-nitrophenyl)methyl (2S,4R)-2-(3-methyl-2-oxoimidazolidine-1-carbonyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 18639280
(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,4S)-4-methylsulfonyloxy-2-[2-(1,2-oxazol-5-yl)ethenyl]pyrrolidine-1-carboxylate
CID 173270117
(4-nitrophenyl)methyl (2S,4R)-2-[(3-acetyl-2-oxoimidazolidin-1-yl)methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 15056165
(4-nitrophenyl)methyl 2-[acetyloxy-[4-[4-(methylsulfonyloxymethyl)phenyl]phenyl]methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 19708750

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2S,4R)-2-[(1R)-1-hydroxy-3-[1-[(4-nitrophenyl)methoxycarbonyl]piperidin-4-yl]sulfanylpropyl]-4-methylsulfonyloxypiperidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2S,4R)-2-[(1R)-1-hydroxy-3-[1-[(4-nitrophenyl)methoxycarbonyl]piperidin-4-yl]sulfanylpropyl]-4-methylsulfonyloxypiperidine-1-carboxylate (CID 139659177) is (4-nitrophenyl)methyl (2S,4R)-2-[(1R)-1-hydroxy-3-[1-[(4-nitrophenyl)methoxycarbonyl]piperidin-4-yl]sulfanylpropyl]-4-methylsulfonyloxypiperidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2S,4R)-2-[(1R)-1-hydroxy-3-[1-[(4-nitrophenyl)methoxycarbonyl]piperidin-4-yl]sulfanylpropyl]-4-methylsulfonyloxypiperidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2S,4R)-2-[(1R)-1-hydroxy-3-[1-[(4-nitrophenyl)methoxycarbonyl]piperidin-4-yl]sulfanylpropyl]-4-methylsulfonyloxypiperidine-1-carboxylate is CS(=O)(=O)O[C@@H]1CCN(C(=O)OCc2ccc([N+](=O)[O-])cc2)[C@H]([C@H](O)CCSC2CCN(C(=O)OCc3ccc([N+](=O)[O-])cc3)CC2)C1.
What is the InChIKey of (4-nitrophenyl)methyl (2S,4R)-2-[(1R)-1-hydroxy-3-[1-[(4-nitrophenyl)methoxycarbonyl]piperidin-4-yl]sulfanylpropyl]-4-methylsulfonyloxypiperidine-1-carboxylate?
The InChIKey is LRTDIGHMVVXROT-FPNNDXFKSA-N. The full InChI is InChI=1S/C30H38N4O12S2/c1-48(42,43)46-25-10-16-32(30(37)45-20-22-4-8-24(9-5-22)34(40)41)27(18-25)28(35)13-17-47-26-11-14-31(15-12-26)29(36)44-19-21-2-6-23(7-3-21)33(38)39/h2-9,25-28,35H,10-20H2,1H3/t25-,27+,28-/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (2S,4R)-2-[(1R)-1-hydroxy-3-[1-[(4-nitrophenyl)methoxycarbonyl]piperidin-4-yl]sulfanylpropyl]-4-methylsulfonyloxypiperidine-1-carboxylate?
(4-nitrophenyl)methyl (2S,4R)-2-[(1R)-1-hydroxy-3-[1-[(4-nitrophenyl)methoxycarbonyl]piperidin-4-yl]sulfanylpropyl]-4-methylsulfonyloxypiperidine-1-carboxylate has a molecular weight of 710.78 g/mol, XLogP of 4.23, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2S,4R)-2-[(1R)-1-hydroxy-3-[1-[(4-nitrophenyl)methoxycarbonyl]piperidin-4-yl]sulfanylpropyl]-4-methylsulfonyloxypiperidine-1-carboxylate is sourced from PubChem (CID 139659177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).