(4-nitrophenyl)methyl piperidine-1-carboxylate

C13H16N2O4 — CID 14021155

IUPAC(4-nitrophenyl)methyl piperidine-1-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)N1CCCCC1
InChIInChI=1S/C13H16N2O4/c16-13(14-8-2-1-3-9-14)19-10-11-4-6-12(7-5-11)15(17)18/h4-7H,1-3,8-10H2
InChIKeyNNSKHHNLVSQOBT-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.72
Rot. Bonds3

About (4-nitrophenyl)methyl piperidine-1-carboxylate

(4-nitrophenyl)methyl piperidine-1-carboxylate (PubChem CID 14021155) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is (4-nitrophenyl)methyl piperidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl piperidine-1-carboxylate
PubChem CID14021155
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name(4-nitrophenyl)methyl piperidine-1-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)N1CCCCC1
InChIInChI=1S/C13H16N2O4/c16-13(14-8-2-1-3-9-14)19-10-11-4-6-12(7-5-11)15(17)18/h4-7H,1-3,8-10H2
InChIKeyNNSKHHNLVSQOBT-UHFFFAOYSA-N
XLogP2.72
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-[1-[(4-nitrophenyl)methoxycarbonyl]piperidin-4-yl]acetic acid
CID 13334372
(4-nitrophenyl)methyl 4-formyl-4-hydroxypiperidine-1-carboxylate
CID 54453615
(4-aminophenyl)methyl piperidine-1-carboxylate
CID 67586124
(2,4-dinitrophenyl)methyl piperidine-1-carboxylate
CID 58710918
benzyl piperidine-1-carboxylate
CID 158057698
(4-nitrophenyl)methyl 4-methylsulfonyloxypiperidine-1-carboxylate
CID 22242766
2-(4-nitrophenyl)-1-piperidin-1-ylethanone
CID 3594276
(4-nitrophenyl)methyl 3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 152747110
2-[1-[(4-nitrophenyl)methoxycarbonyl]piperidin-2-ylidene]ethanethioic S-acid
CID 56608834
(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
(4-nitrophenyl)methyl 2-(hydroxymethyl)thiomorpholine-4-carboxylate
CID 150134930

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl piperidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl piperidine-1-carboxylate (CID 14021155) is (4-nitrophenyl)methyl piperidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl piperidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl piperidine-1-carboxylate is O=C(OCc1ccc([N+](=O)[O-])cc1)N1CCCCC1.
What is the InChIKey of (4-nitrophenyl)methyl piperidine-1-carboxylate?
The InChIKey is NNSKHHNLVSQOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c16-13(14-8-2-1-3-9-14)19-10-11-4-6-12(7-5-11)15(17)18/h4-7H,1-3,8-10H2.
What are the key properties of (4-nitrophenyl)methyl piperidine-1-carboxylate?
(4-nitrophenyl)methyl piperidine-1-carboxylate has a molecular weight of 264.28 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl piperidine-1-carboxylate is sourced from PubChem (CID 14021155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).