(4-nitrophenyl) [(1R,2R)-2-(pyridin-2-yldisulfanyl)cyclopentyl] carbonate

C17H16N2O5S2 — CID 155484740

IUPAC(4-nitrophenyl) [(1R,2R)-2-(pyridin-2-yldisulfanyl)cyclopentyl] carbonate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)O[C@@H]1CCC[C@H]1SSc1ccccn1
InChIInChI=1S/C17H16N2O5S2/c20-17(23-13-9-7-12(8-10-13)19(21)22)24-14-4-3-5-15(14)25-26-16-6-1-2-11-18-16/h1-2,6-11,14-15H,3-5H2/t14-,15-/m1/s1
InChIKeySXTUTXQJVMGXNC-HUUCEWRRSA-N
MW392.46 g/mol
LogP4.87
Rot. Bonds6

About (4-nitrophenyl) [(1R,2R)-2-(pyridin-2-yldisulfanyl)cyclopentyl] carbonate

(4-nitrophenyl) [(1R,2R)-2-(pyridin-2-yldisulfanyl)cyclopentyl] carbonate (PubChem CID 155484740) has the molecular formula C17H16N2O5S2 and a molecular weight of 392.46 g/mol. Its IUPAC name is (4-nitrophenyl) [(1R,2R)-2-(pyridin-2-yldisulfanyl)cyclopentyl] carbonate.

Molecular Properties

Compound Name(4-nitrophenyl) [(1R,2R)-2-(pyridin-2-yldisulfanyl)cyclopentyl] carbonate
PubChem CID155484740
Molecular FormulaC17H16N2O5S2
Molecular Weight392.46 g/mol
Exact Mass392.05
IUPAC Name(4-nitrophenyl) [(1R,2R)-2-(pyridin-2-yldisulfanyl)cyclopentyl] carbonate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)O[C@@H]1CCC[C@H]1SSc1ccccn1
InChIInChI=1S/C17H16N2O5S2/c20-17(23-13-9-7-12(8-10-13)19(21)22)24-14-4-3-5-15(14)25-26-16-6-1-2-11-18-16/h1-2,6-11,14-15H,3-5H2/t14-,15-/m1/s1
InChIKeySXTUTXQJVMGXNC-HUUCEWRRSA-N
XLogP4.87
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4-nitrophenyl) [(1S,2S)-2-(pyridin-2-yldisulfanyl)cycloheptyl] carbonate
CID 155484727
(4-nitrophenyl) [(3R,4R)-4-(pyridin-2-yldisulfanyl)oxolan-3-yl] carbonate
CID 155484814
[(1R,2R)-2-aminocyclopentyl] (4-nitrophenyl) carbonate
CID 163959997
(1R)-2-(pyridin-2-yldisulfanyl)cyclopentan-1-ol
CID 168894711
(3-methyloxetan-2-yl) (4-nitrophenyl) carbonate
CID 155676835
2-[[4-[1-(4-nitrophenoxy)ethenoxymethyl]phenyl]disulfanyl]pyridine
CID 155574682
[1-(4-nitrophenyl)-2-(pyridin-2-yldisulfanyl)ethyl] hydrogen carbonate
CID 175053604
(4-nitrophenyl) N-pyridin-2-ylcarbamate
CID 10332773
[(3aS,4R,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4-nitrophenyl) carbonate
CID 163335381
(4-nitrophenyl) 2-tricyclo[10.4.0.04,9]hexadeca-5,7,13,15-tetraenyl carbonate
CID 130304770
(3,3-dimethylcyclobutyl) (4-nitrophenyl) carbonate
CID 138719242
benzyl 3-(4-nitrophenoxy)carbonyloxycyclohexane-1-carboxylate
CID 178033060

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) [(1R,2R)-2-(pyridin-2-yldisulfanyl)cyclopentyl] carbonate?
The IUPAC name of (4-nitrophenyl) [(1R,2R)-2-(pyridin-2-yldisulfanyl)cyclopentyl] carbonate (CID 155484740) is (4-nitrophenyl) [(1R,2R)-2-(pyridin-2-yldisulfanyl)cyclopentyl] carbonate.
What is the SMILES notation for (4-nitrophenyl) [(1R,2R)-2-(pyridin-2-yldisulfanyl)cyclopentyl] carbonate?
The canonical SMILES for (4-nitrophenyl) [(1R,2R)-2-(pyridin-2-yldisulfanyl)cyclopentyl] carbonate is O=C(Oc1ccc([N+](=O)[O-])cc1)O[C@@H]1CCC[C@H]1SSc1ccccn1.
What is the InChIKey of (4-nitrophenyl) [(1R,2R)-2-(pyridin-2-yldisulfanyl)cyclopentyl] carbonate?
The InChIKey is SXTUTXQJVMGXNC-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H16N2O5S2/c20-17(23-13-9-7-12(8-10-13)19(21)22)24-14-4-3-5-15(14)25-26-16-6-1-2-11-18-16/h1-2,6-11,14-15H,3-5H2/t14-,15-/m1/s1.
What are the key properties of (4-nitrophenyl) [(1R,2R)-2-(pyridin-2-yldisulfanyl)cyclopentyl] carbonate?
(4-nitrophenyl) [(1R,2R)-2-(pyridin-2-yldisulfanyl)cyclopentyl] carbonate has a molecular weight of 392.46 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) [(1R,2R)-2-(pyridin-2-yldisulfanyl)cyclopentyl] carbonate is sourced from PubChem (CID 155484740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).