[(2S)-1-cyclopentyl-3-(5,6-dichlorobenzimidazol-1-yl)propan-2-yl] (4-nitrophenyl) carbonate

C22H21Cl2N3O5 — CID 58932628

IUPAC[(2S)-1-cyclopentyl-3-(5,6-dichlorobenzimidazol-1-yl)propan-2-yl] (4-nitrophenyl) carbonate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)O[C@@H](CC1CCCC1)Cn1cnc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C22H21Cl2N3O5/c23-18-10-20-21(11-19(18)24)26(13-25-20)12-17(9-14-3-1-2-4-14)32-22(28)31-16-7-5-15(6-8-16)27(29)30/h5-8,10-11,13-14,17H,1-4,9,12H2/t17-/m0/s1
InChIKeyGMTFZFRIEGEBKM-KRWDZBQOSA-N
MW478.33 g/mol
LogP6.42
Rot. Bonds7

About [(2S)-1-cyclopentyl-3-(5,6-dichlorobenzimidazol-1-yl)propan-2-yl] (4-nitrophenyl) carbonate

[(2S)-1-cyclopentyl-3-(5,6-dichlorobenzimidazol-1-yl)propan-2-yl] (4-nitrophenyl) carbonate (PubChem CID 58932628) has the molecular formula C22H21Cl2N3O5 and a molecular weight of 478.33 g/mol. Its IUPAC name is [(2S)-1-cyclopentyl-3-(5,6-dichlorobenzimidazol-1-yl)propan-2-yl] (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name[(2S)-1-cyclopentyl-3-(5,6-dichlorobenzimidazol-1-yl)propan-2-yl] (4-nitrophenyl) carbonate
PubChem CID58932628
Molecular FormulaC22H21Cl2N3O5
Molecular Weight478.33 g/mol
Exact Mass477.09
IUPAC Name[(2S)-1-cyclopentyl-3-(5,6-dichlorobenzimidazol-1-yl)propan-2-yl] (4-nitrophenyl) carbonate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)O[C@@H](CC1CCCC1)Cn1cnc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C22H21Cl2N3O5/c23-18-10-20-21(11-19(18)24)26(13-25-20)12-17(9-14-3-1-2-4-14)32-22(28)31-16-7-5-15(6-8-16)27(29)30/h5-8,10-11,13-14,17H,1-4,9,12H2/t17-/m0/s1
InChIKeyGMTFZFRIEGEBKM-KRWDZBQOSA-N
XLogP6.42
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.33
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

1-cyclohexylpropan-2-yl (4-nitrophenyl) carbonate
CID 173145428
[1-cyclohexyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl] (4-nitrophenyl) carbonate
CID 59411479
3-[(2S)-3-cyclopentyl-2-hydroxypropyl]-6-nitroquinazolin-4-one
CID 99792512
2-(benzimidazol-1-yl)ethyl (4-nitrophenyl) carbonate
CID 143009137
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (4-nitrophenyl) carbonate
CID 90150606
henicosan-11-yl (4-nitrophenyl) carbonate
CID 177314956
(4-nitrophenyl) tetratriacontan-17-yl carbonate
CID 58391317
(1-methylpiperidin-2-yl)methyl (4-nitrophenyl) carbonate;hydrochloride
CID 118057504
[(2S)-butan-2-yl] (4-nitrophenyl) carbonate
CID 138719604
butan-2-yl (4-nitrophenyl) carbonate
CID 58378341
(4-nitrophenyl) 2-(3,4-dichlorophenyl)acetate
CID 7900958
[(2R)-3-methylbutan-2-yl] (4-nitrophenyl) carbonate
CID 138719095

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-cyclopentyl-3-(5,6-dichlorobenzimidazol-1-yl)propan-2-yl] (4-nitrophenyl) carbonate?
The IUPAC name of [(2S)-1-cyclopentyl-3-(5,6-dichlorobenzimidazol-1-yl)propan-2-yl] (4-nitrophenyl) carbonate (CID 58932628) is [(2S)-1-cyclopentyl-3-(5,6-dichlorobenzimidazol-1-yl)propan-2-yl] (4-nitrophenyl) carbonate.
What is the SMILES notation for [(2S)-1-cyclopentyl-3-(5,6-dichlorobenzimidazol-1-yl)propan-2-yl] (4-nitrophenyl) carbonate?
The canonical SMILES for [(2S)-1-cyclopentyl-3-(5,6-dichlorobenzimidazol-1-yl)propan-2-yl] (4-nitrophenyl) carbonate is O=C(Oc1ccc([N+](=O)[O-])cc1)O[C@@H](CC1CCCC1)Cn1cnc2cc(Cl)c(Cl)cc21.
What is the InChIKey of [(2S)-1-cyclopentyl-3-(5,6-dichlorobenzimidazol-1-yl)propan-2-yl] (4-nitrophenyl) carbonate?
The InChIKey is GMTFZFRIEGEBKM-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H21Cl2N3O5/c23-18-10-20-21(11-19(18)24)26(13-25-20)12-17(9-14-3-1-2-4-14)32-22(28)31-16-7-5-15(6-8-16)27(29)30/h5-8,10-11,13-14,17H,1-4,9,12H2/t17-/m0/s1.
What are the key properties of [(2S)-1-cyclopentyl-3-(5,6-dichlorobenzimidazol-1-yl)propan-2-yl] (4-nitrophenyl) carbonate?
[(2S)-1-cyclopentyl-3-(5,6-dichlorobenzimidazol-1-yl)propan-2-yl] (4-nitrophenyl) carbonate has a molecular weight of 478.33 g/mol, XLogP of 6.42, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-cyclopentyl-3-(5,6-dichlorobenzimidazol-1-yl)propan-2-yl] (4-nitrophenyl) carbonate is sourced from PubChem (CID 58932628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).