[4-(cyclohexyloxycarbonylamino)phenyl]methyl (4-nitrophenyl) carbonate

C21H22N2O7 — CID 172551586

IUPAC[4-(cyclohexyloxycarbonylamino)phenyl]methyl (4-nitrophenyl) carbonate
SMILESO=C(Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1)OC1CCCCC1
InChIInChI=1S/C21H22N2O7/c24-20(29-18-4-2-1-3-5-18)22-16-8-6-15(7-9-16)14-28-21(25)30-19-12-10-17(11-13-19)23(26)27/h6-13,18H,1-5,14H2,(H,22,24)
InChIKeyGQIIAPQKAHHRAX-UHFFFAOYSA-N
MW414.41 g/mol
LogP5.19
Rot. Bonds6

About [4-(cyclohexyloxycarbonylamino)phenyl]methyl (4-nitrophenyl) carbonate

[4-(cyclohexyloxycarbonylamino)phenyl]methyl (4-nitrophenyl) carbonate (PubChem CID 172551586) has the molecular formula C21H22N2O7 and a molecular weight of 414.41 g/mol. Its IUPAC name is [4-(cyclohexyloxycarbonylamino)phenyl]methyl (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name[4-(cyclohexyloxycarbonylamino)phenyl]methyl (4-nitrophenyl) carbonate
PubChem CID172551586
Molecular FormulaC21H22N2O7
Molecular Weight414.41 g/mol
Exact Mass414.14
IUPAC Name[4-(cyclohexyloxycarbonylamino)phenyl]methyl (4-nitrophenyl) carbonate
SMILESO=C(Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1)OC1CCCCC1
InChIInChI=1S/C21H22N2O7/c24-20(29-18-4-2-1-3-5-18)22-16-8-6-15(7-9-16)14-28-21(25)30-19-12-10-17(11-13-19)23(26)27/h6-13,18H,1-5,14H2,(H,22,24)
InChIKeyGQIIAPQKAHHRAX-UHFFFAOYSA-N
XLogP5.19
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.41
LogP ≤ 55.19
H-Bond Donors ≤ 51
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

[4-[[2-(methylamino)acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 143845133
[4-[[(2S)-4-amino-2-methyl-4-oxobutanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 118546404
piperidin-4-yl N-(4-nitrophenyl)carbamate
CID 79337999
[4-[[2-(3-methylbutanoylamino)acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 178144115
N-[4-[(4-nitrophenyl)methoxy]phenyl]acetamide
CID 895335
[(3S)-oxolan-3-yl] N-(4-nitrophenyl)carbamate
CID 20775674
[4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 142322329
[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] benzoate
CID 155140389
benzyl 3-(4-nitrophenoxy)carbonyloxycyclohexane-1-carboxylate
CID 178033060
(4-nitrophenyl)methyl N-cyclopentylcarbamate
CID 142246098
benzyl 4-[6-(4-nitrophenoxy)carbonyloxyhexylcarbamoyloxy]piperidine-1-carboxylate
CID 54036876
[3-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]carbamic acid
CID 138585746

Frequently Asked Questions

What is the IUPAC name of [4-(cyclohexyloxycarbonylamino)phenyl]methyl (4-nitrophenyl) carbonate?
The IUPAC name of [4-(cyclohexyloxycarbonylamino)phenyl]methyl (4-nitrophenyl) carbonate (CID 172551586) is [4-(cyclohexyloxycarbonylamino)phenyl]methyl (4-nitrophenyl) carbonate.
What is the SMILES notation for [4-(cyclohexyloxycarbonylamino)phenyl]methyl (4-nitrophenyl) carbonate?
The canonical SMILES for [4-(cyclohexyloxycarbonylamino)phenyl]methyl (4-nitrophenyl) carbonate is O=C(Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1)OC1CCCCC1.
What is the InChIKey of [4-(cyclohexyloxycarbonylamino)phenyl]methyl (4-nitrophenyl) carbonate?
The InChIKey is GQIIAPQKAHHRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O7/c24-20(29-18-4-2-1-3-5-18)22-16-8-6-15(7-9-16)14-28-21(25)30-19-12-10-17(11-13-19)23(26)27/h6-13,18H,1-5,14H2,(H,22,24).
What are the key properties of [4-(cyclohexyloxycarbonylamino)phenyl]methyl (4-nitrophenyl) carbonate?
[4-(cyclohexyloxycarbonylamino)phenyl]methyl (4-nitrophenyl) carbonate has a molecular weight of 414.41 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclohexyloxycarbonylamino)phenyl]methyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 172551586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).