benzyl 3-(4-nitrophenoxy)carbonyloxycyclohexane-1-carboxylate

C21H21NO7 — CID 178033060

IUPACbenzyl 3-(4-nitrophenoxy)carbonyloxycyclohexane-1-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)OC1CCCC(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C21H21NO7/c23-20(27-14-15-5-2-1-3-6-15)16-7-4-8-19(13-16)29-21(24)28-18-11-9-17(10-12-18)22(25)26/h1-3,5-6,9-12,16,19H,4,7-8,13-14H2
InChIKeyVVMKNCRTNZVZFU-UHFFFAOYSA-N
MW399.40 g/mol
LogP4.41
Rot. Bonds6

About benzyl 3-(4-nitrophenoxy)carbonyloxycyclohexane-1-carboxylate

benzyl 3-(4-nitrophenoxy)carbonyloxycyclohexane-1-carboxylate (PubChem CID 178033060) has the molecular formula C21H21NO7 and a molecular weight of 399.40 g/mol. Its IUPAC name is benzyl 3-(4-nitrophenoxy)carbonyloxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(4-nitrophenoxy)carbonyloxycyclohexane-1-carboxylate
PubChem CID178033060
Molecular FormulaC21H21NO7
Molecular Weight399.40 g/mol
Exact Mass399.13
IUPAC Namebenzyl 3-(4-nitrophenoxy)carbonyloxycyclohexane-1-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)OC1CCCC(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C21H21NO7/c23-20(27-14-15-5-2-1-3-6-15)16-7-4-8-19(13-16)29-21(24)28-18-11-9-17(10-12-18)22(25)26/h1-3,5-6,9-12,16,19H,4,7-8,13-14H2
InChIKeyVVMKNCRTNZVZFU-UHFFFAOYSA-N
XLogP4.41
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 54.41
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'}

Analyze benzyl 3-(4-nitrophenoxy)carbonyloxycyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (3R)-3-phenylmethoxycyclohexane-1-carboxylate
CID 59011020
(4-nitrophenyl) [(1S,3R)-3-[3-(phenylmethoxycarbonylamino)-1H-pyrazol-5-yl]cyclopentyl] carbonate
CID 176898696
trans-(1S,3S)-3-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
CID 68554309
(4-nitrophenyl) 2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetate
CID 18954401
[4-(cyclohexyloxycarbonylamino)phenyl]methyl (4-nitrophenyl) carbonate
CID 172551586
cis-benzyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate
CID 69436465
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] benzoate
CID 155140389
benzyl 4-(4-nitrophenoxy)carbonyloxybutanoate
CID 146628720
[(1R,2R)-2-aminocyclopentyl] (4-nitrophenyl) carbonate
CID 163959997
1-O-benzyl 2-O-(4-nitrophenyl) 5-oxopyrrolidine-1,2-dicarboxylate
CID 12850937
benzyl 2-methyl-3-(4-nitrophenoxy)carbonyloxy-2-[(4-nitrophenoxy)carbonyloxymethyl]propanoate
CID 169049067

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(4-nitrophenoxy)carbonyloxycyclohexane-1-carboxylate?
The IUPAC name of benzyl 3-(4-nitrophenoxy)carbonyloxycyclohexane-1-carboxylate (CID 178033060) is benzyl 3-(4-nitrophenoxy)carbonyloxycyclohexane-1-carboxylate.
What is the SMILES notation for benzyl 3-(4-nitrophenoxy)carbonyloxycyclohexane-1-carboxylate?
The canonical SMILES for benzyl 3-(4-nitrophenoxy)carbonyloxycyclohexane-1-carboxylate is O=C(Oc1ccc([N+](=O)[O-])cc1)OC1CCCC(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 3-(4-nitrophenoxy)carbonyloxycyclohexane-1-carboxylate?
The InChIKey is VVMKNCRTNZVZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO7/c23-20(27-14-15-5-2-1-3-6-15)16-7-4-8-19(13-16)29-21(24)28-18-11-9-17(10-12-18)22(25)26/h1-3,5-6,9-12,16,19H,4,7-8,13-14H2.
What are the key properties of benzyl 3-(4-nitrophenoxy)carbonyloxycyclohexane-1-carboxylate?
benzyl 3-(4-nitrophenoxy)carbonyloxycyclohexane-1-carboxylate has a molecular weight of 399.40 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(4-nitrophenoxy)carbonyloxycyclohexane-1-carboxylate is sourced from PubChem (CID 178033060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).