(4-nitrophenyl)methyl 4-formyl-4-hydroxypiperidine-1-carboxylate

C14H16N2O6 — CID 54453615

IUPAC(4-nitrophenyl)methyl 4-formyl-4-hydroxypiperidine-1-carboxylate
SMILESO=CC1(O)CCN(C(=O)OCc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C14H16N2O6/c17-10-14(19)5-7-15(8-6-14)13(18)22-9-11-1-3-12(4-2-11)16(20)21/h1-4,10,19H,5-9H2
InChIKeyWWQLTNUSXYEJIZ-UHFFFAOYSA-N
MW308.29 g/mol
LogP1.26
Rot. Bonds4

About (4-nitrophenyl)methyl 4-formyl-4-hydroxypiperidine-1-carboxylate

(4-nitrophenyl)methyl 4-formyl-4-hydroxypiperidine-1-carboxylate (PubChem CID 54453615) has the molecular formula C14H16N2O6 and a molecular weight of 308.29 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 4-formyl-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 4-formyl-4-hydroxypiperidine-1-carboxylate
PubChem CID54453615
Molecular FormulaC14H16N2O6
Molecular Weight308.29 g/mol
Exact Mass308.10
IUPAC Name(4-nitrophenyl)methyl 4-formyl-4-hydroxypiperidine-1-carboxylate
SMILESO=CC1(O)CCN(C(=O)OCc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C14H16N2O6/c17-10-14(19)5-7-15(8-6-14)13(18)22-9-11-1-3-12(4-2-11)16(20)21/h1-4,10,19H,5-9H2
InChIKeyWWQLTNUSXYEJIZ-UHFFFAOYSA-N
XLogP1.26
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-nitrophenyl)methyl piperidine-1-carboxylate
CID 14021155
2-[1-[(4-nitrophenyl)methoxycarbonyl]piperidin-4-yl]acetic acid
CID 13334372
(4-nitrophenyl)methyl 4-methylsulfonyloxypiperidine-1-carboxylate
CID 22242766
(4-nitrophenyl)methyl 3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 152747110
(4-nitrophenyl)methyl 4-(1-chloro-1-oxobutan-2-yl)piperidine-1-carboxylate
CID 18621035
bis[(4-nitrophenyl)methyl] 4-hydroxypyrazolidine-1,2-dicarboxylate
CID 14852197
2-[(2R,4R)-2-formyl-4-hydroxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 57026767
(4-nitrophenyl)methyl 2-(hydroxymethyl)thiomorpholine-4-carboxylate
CID 150134930
bis[(4-nitrophenyl)methyl] 4-sulfanylpyrazolidine-1,2-dicarboxylate
CID 10983428
benzyl 4-[(4-nitrophenoxy)carbonylamino]piperidine-1-carboxylate
CID 139373838
(4-nitrophenyl)methyl (3S,5R)-3-hydroxy-5-sulfamoylpiperidine-1-carboxylate
CID 139463055
(4-nitrophenyl)methyl N-[(4-nitrophenyl)methyl]carbamate
CID 158564430

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 4-formyl-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl 4-formyl-4-hydroxypiperidine-1-carboxylate (CID 54453615) is (4-nitrophenyl)methyl 4-formyl-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl 4-formyl-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl 4-formyl-4-hydroxypiperidine-1-carboxylate is O=CC1(O)CCN(C(=O)OCc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of (4-nitrophenyl)methyl 4-formyl-4-hydroxypiperidine-1-carboxylate?
The InChIKey is WWQLTNUSXYEJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O6/c17-10-14(19)5-7-15(8-6-14)13(18)22-9-11-1-3-12(4-2-11)16(20)21/h1-4,10,19H,5-9H2.
What are the key properties of (4-nitrophenyl)methyl 4-formyl-4-hydroxypiperidine-1-carboxylate?
(4-nitrophenyl)methyl 4-formyl-4-hydroxypiperidine-1-carboxylate has a molecular weight of 308.29 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 4-formyl-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 54453615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).