(4-nitrophenyl) 3,5-dimethylpiperidine-1-carboxylate

C14H18N2O4 — CID 134299800

IUPAC(4-nitrophenyl) 3,5-dimethylpiperidine-1-carboxylate
SMILESCC1CC(C)CN(C(=O)Oc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C14H18N2O4/c1-10-7-11(2)9-15(8-10)14(17)20-13-5-3-12(4-6-13)16(18)19/h3-6,10-11H,7-9H2,1-2H3
InChIKeyKVOAREOIRXVLMJ-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.07
Rot. Bonds2

About (4-nitrophenyl) 3,5-dimethylpiperidine-1-carboxylate

(4-nitrophenyl) 3,5-dimethylpiperidine-1-carboxylate (PubChem CID 134299800) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is (4-nitrophenyl) 3,5-dimethylpiperidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 3,5-dimethylpiperidine-1-carboxylate
PubChem CID134299800
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name(4-nitrophenyl) 3,5-dimethylpiperidine-1-carboxylate
SMILESCC1CC(C)CN(C(=O)Oc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C14H18N2O4/c1-10-7-11(2)9-15(8-10)14(17)20-13-5-3-12(4-6-13)16(18)19/h3-6,10-11H,7-9H2,1-2H3
InChIKeyKVOAREOIRXVLMJ-UHFFFAOYSA-N
XLogP3.07
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.07
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

(4-nitrophenyl) 3-fluoroazetidine-1-carboxylate
CID 165117552
(4-nitrophenyl) 3-morpholin-4-ylazetidine-1-carboxylate
CID 175471409
(4-nitrophenyl) morpholine-4-carboxylate
CID 735624
(4-nitrophenyl) thiomorpholine-4-carboxylate
CID 58116495
(4-nitrophenyl) 4-[ethyl(methyl)amino]piperidine-1-carboxylate
CID 59047422
(4-nitrophenyl) (1R,12R)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene-14-carboxylate
CID 98209677
4-O-ethyl 1-O-(4-nitrophenyl) piperidine-1,4-dicarboxylate
CID 70076614
(4-nitrophenyl) 4-phenylpiperazine-1-carboxylate
CID 59594481
(4-nitrophenyl) 4-(2-methylpyrimidin-5-yl)piperidine-1-carboxylate
CID 177160396
(2S)-1-(4-nitrophenoxy)carbonylpyrrolidine-2-carboxylic acid
CID 67520815
(4-nitrophenyl) 3-(1-methyl-2-oxo-3-pyridinyl)piperidine-1-carboxylate
CID 166162737
(4-nitrophenyl) (4aS,8aR)-3-oxo-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridine-6-carboxylate
CID 158325102

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 3,5-dimethylpiperidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl) 3,5-dimethylpiperidine-1-carboxylate (CID 134299800) is (4-nitrophenyl) 3,5-dimethylpiperidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 3,5-dimethylpiperidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl) 3,5-dimethylpiperidine-1-carboxylate is CC1CC(C)CN(C(=O)Oc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of (4-nitrophenyl) 3,5-dimethylpiperidine-1-carboxylate?
The InChIKey is KVOAREOIRXVLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-10-7-11(2)9-15(8-10)14(17)20-13-5-3-12(4-6-13)16(18)19/h3-6,10-11H,7-9H2,1-2H3.
What are the key properties of (4-nitrophenyl) 3,5-dimethylpiperidine-1-carboxylate?
(4-nitrophenyl) 3,5-dimethylpiperidine-1-carboxylate has a molecular weight of 278.31 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 3,5-dimethylpiperidine-1-carboxylate is sourced from PubChem (CID 134299800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).