benzyl 4-[6-(4-nitrophenoxy)carbonyloxyhexylcarbamoyloxy]piperidine-1-carboxylate

C27H33N3O9 — CID 54036876

IUPACbenzyl 4-[6-(4-nitrophenoxy)carbonyloxyhexylcarbamoyloxy]piperidine-1-carboxylate
SMILESO=C(NCCCCCCOC(=O)Oc1ccc([N+](=O)[O-])cc1)OC1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C27H33N3O9/c31-25(38-24-14-17-29(18-15-24)26(32)37-20-21-8-4-3-5-9-21)28-16-6-1-2-7-19-36-27(33)39-23-12-10-22(11-13-23)30(34)35/h3-5,8-13,24H,1-2,6-7,14-20H2,(H,28,31)
InChIKeyLJOVLLRKICPPOI-UHFFFAOYSA-N
MW543.57 g/mol
LogP5.20
Rot. Bonds12

About benzyl 4-[6-(4-nitrophenoxy)carbonyloxyhexylcarbamoyloxy]piperidine-1-carboxylate

benzyl 4-[6-(4-nitrophenoxy)carbonyloxyhexylcarbamoyloxy]piperidine-1-carboxylate (PubChem CID 54036876) has the molecular formula C27H33N3O9 and a molecular weight of 543.57 g/mol. Its IUPAC name is benzyl 4-[6-(4-nitrophenoxy)carbonyloxyhexylcarbamoyloxy]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[6-(4-nitrophenoxy)carbonyloxyhexylcarbamoyloxy]piperidine-1-carboxylate
PubChem CID54036876
Molecular FormulaC27H33N3O9
Molecular Weight543.57 g/mol
Exact Mass543.22
IUPAC Namebenzyl 4-[6-(4-nitrophenoxy)carbonyloxyhexylcarbamoyloxy]piperidine-1-carboxylate
SMILESO=C(NCCCCCCOC(=O)Oc1ccc([N+](=O)[O-])cc1)OC1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C27H33N3O9/c31-25(38-24-14-17-29(18-15-24)26(32)37-20-21-8-4-3-5-9-21)28-16-6-1-2-7-19-36-27(33)39-23-12-10-22(11-13-23)30(34)35/h3-5,8-13,24H,1-2,6-7,14-20H2,(H,28,31)
InChIKeyLJOVLLRKICPPOI-UHFFFAOYSA-N
XLogP5.20
TPSA146.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.57
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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

benzyl 4-[(4-nitrophenoxy)carbonylamino]piperidine-1-carboxylate
CID 139373838
benzyl 4-(4-nitrophenoxy)carbonyloxybutanoate
CID 146628720
(4-phenoxyphenyl) 4-(dodecylcarbamoyloxy)piperidine-1-carboxylate
CID 54198241
[4-(cyclohexyloxycarbonylamino)phenyl]methyl (4-nitrophenyl) carbonate
CID 172551586
benzyl (3S,4R)-3-fluoro-4-(4-nitrobenzoyl)oxypiperidine-1-carboxylate
CID 129278094
2-[1-[(4-nitrophenyl)methoxycarbonyl]piperidin-4-yl]acetic acid
CID 13334372
(4-nitrophenyl)methyl 4-methylsulfonyloxypiperidine-1-carboxylate
CID 22242766
benzyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170563898
6-[4-(hexylcarbamoyloxy)piperidine-1-carbonyl]oxyhexyl-(4-phenoxyphenyl)carbamic acid
CID 67682169
(4-nitrophenyl) [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl carbonate;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 157365573
benzyl 3-(4-nitrophenoxy)carbonyloxycyclohexane-1-carboxylate
CID 178033060
decyl (4-nitrophenyl) carbonate
CID 139808256

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[6-(4-nitrophenoxy)carbonyloxyhexylcarbamoyloxy]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[6-(4-nitrophenoxy)carbonyloxyhexylcarbamoyloxy]piperidine-1-carboxylate (CID 54036876) is benzyl 4-[6-(4-nitrophenoxy)carbonyloxyhexylcarbamoyloxy]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[6-(4-nitrophenoxy)carbonyloxyhexylcarbamoyloxy]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[6-(4-nitrophenoxy)carbonyloxyhexylcarbamoyloxy]piperidine-1-carboxylate is O=C(NCCCCCCOC(=O)Oc1ccc([N+](=O)[O-])cc1)OC1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[6-(4-nitrophenoxy)carbonyloxyhexylcarbamoyloxy]piperidine-1-carboxylate?
The InChIKey is LJOVLLRKICPPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O9/c31-25(38-24-14-17-29(18-15-24)26(32)37-20-21-8-4-3-5-9-21)28-16-6-1-2-7-19-36-27(33)39-23-12-10-22(11-13-23)30(34)35/h3-5,8-13,24H,1-2,6-7,14-20H2,(H,28,31).
What are the key properties of benzyl 4-[6-(4-nitrophenoxy)carbonyloxyhexylcarbamoyloxy]piperidine-1-carboxylate?
benzyl 4-[6-(4-nitrophenoxy)carbonyloxyhexylcarbamoyloxy]piperidine-1-carboxylate has a molecular weight of 543.57 g/mol, XLogP of 5.20, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[6-(4-nitrophenoxy)carbonyloxyhexylcarbamoyloxy]piperidine-1-carboxylate is sourced from PubChem (CID 54036876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).