benzyl 4-[(4-nitrophenoxy)carbonylamino]piperidine-1-carboxylate

C20H21N3O6 — CID 139373838

IUPACbenzyl 4-[(4-nitrophenoxy)carbonylamino]piperidine-1-carboxylate
SMILESO=C(NC1CCN(C(=O)OCc2ccccc2)CC1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H21N3O6/c24-19(29-18-8-6-17(7-9-18)23(26)27)21-16-10-12-22(13-11-16)20(25)28-14-15-4-2-1-3-5-15/h1-9,16H,10-14H2,(H,21,24)
InChIKeyAHEFRMGVQAUVJS-UHFFFAOYSA-N
MW399.40 g/mol
LogP3.48
Rot. Bonds5

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

benzyl 4-[(4-nitrophenoxy)carbonylamino]piperidine-1-carboxylate (PubChem CID 139373838) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is benzyl 4-[(4-nitrophenoxy)carbonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(4-nitrophenoxy)carbonylamino]piperidine-1-carboxylate
PubChem CID139373838
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Namebenzyl 4-[(4-nitrophenoxy)carbonylamino]piperidine-1-carboxylate
SMILESO=C(NC1CCN(C(=O)OCc2ccccc2)CC1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H21N3O6/c24-19(29-18-8-6-17(7-9-18)23(26)27)21-16-10-12-22(13-11-16)20(25)28-14-15-4-2-1-3-5-15/h1-9,16H,10-14H2,(H,21,24)
InChIKeyAHEFRMGVQAUVJS-UHFFFAOYSA-N
XLogP3.48
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-[6-(4-nitrophenoxy)carbonyloxyhexylcarbamoyloxy]piperidine-1-carboxylate
CID 54036876
(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
(4-nitrophenyl) 2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetate
CID 18954401
2-[1-[(4-nitrophenyl)methoxycarbonyl]piperidin-4-yl]acetic acid
CID 13334372
(4-nitrophenyl)methyl N-cyclopentylcarbamate
CID 142246098
benzyl 4-(benzylamino)piperidine-1-carboxylate
CID 44828828
benzyl 4-(2-methylbutan-2-yloxycarbonylamino)piperidine-1-carboxylate
CID 67159227
benzyl 4-[[(2S)-2-aminopropanoyl]amino]piperidine-1-carboxylate
CID 66564858
1-O-benzyl 2-O-(4-nitrophenyl) 5-oxopyrrolidine-1,2-dicarboxylate
CID 12850937
benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 142005504
benzyl (3S,4R)-3-fluoro-4-(4-nitrobenzoyl)oxypiperidine-1-carboxylate
CID 129278094
(4-nitrophenyl)methyl piperidine-1-carboxylate
CID 14021155

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(4-nitrophenoxy)carbonylamino]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[(4-nitrophenoxy)carbonylamino]piperidine-1-carboxylate (CID 139373838) is benzyl 4-[(4-nitrophenoxy)carbonylamino]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[(4-nitrophenoxy)carbonylamino]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[(4-nitrophenoxy)carbonylamino]piperidine-1-carboxylate is O=C(NC1CCN(C(=O)OCc2ccccc2)CC1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of benzyl 4-[(4-nitrophenoxy)carbonylamino]piperidine-1-carboxylate?
The InChIKey is AHEFRMGVQAUVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6/c24-19(29-18-8-6-17(7-9-18)23(26)27)21-16-10-12-22(13-11-16)20(25)28-14-15-4-2-1-3-5-15/h1-9,16H,10-14H2,(H,21,24).
What are the key properties of benzyl 4-[(4-nitrophenoxy)carbonylamino]piperidine-1-carboxylate?
benzyl 4-[(4-nitrophenoxy)carbonylamino]piperidine-1-carboxylate has a molecular weight of 399.40 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(4-nitrophenoxy)carbonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 139373838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).