(4-nitrophenyl) 4-[ethyl(methyl)amino]piperidine-1-carboxylate

C15H21N3O4 — CID 59047422

IUPAC(4-nitrophenyl) 4-[ethyl(methyl)amino]piperidine-1-carboxylate
SMILESCCN(C)C1CCN(C(=O)Oc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C15H21N3O4/c1-3-16(2)12-8-10-17(11-9-12)15(19)22-14-6-4-13(5-7-14)18(20)21/h4-7,12H,3,8-11H2,1-2H3
InChIKeyMRTNAOACPQKZNH-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.51
Rot. Bonds4

About (4-nitrophenyl) 4-[ethyl(methyl)amino]piperidine-1-carboxylate

(4-nitrophenyl) 4-[ethyl(methyl)amino]piperidine-1-carboxylate (PubChem CID 59047422) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is (4-nitrophenyl) 4-[ethyl(methyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 4-[ethyl(methyl)amino]piperidine-1-carboxylate
PubChem CID59047422
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Name(4-nitrophenyl) 4-[ethyl(methyl)amino]piperidine-1-carboxylate
SMILESCCN(C)C1CCN(C(=O)Oc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C15H21N3O4/c1-3-16(2)12-8-10-17(11-9-12)15(19)22-14-6-4-13(5-7-14)18(20)21/h4-7,12H,3,8-11H2,1-2H3
InChIKeyMRTNAOACPQKZNH-UHFFFAOYSA-N
XLogP2.51
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-O-ethyl 1-O-(4-nitrophenyl) piperidine-1,4-dicarboxylate
CID 70076614
(4-nitrophenyl) 3,5-dimethylpiperidine-1-carboxylate
CID 134299800
(4-nitrophenyl) 4-(2-methylpyrimidin-5-yl)piperidine-1-carboxylate
CID 177160396
(4-nitrophenyl) morpholine-4-carboxylate
CID 735624
(4-nitrophenyl) thiomorpholine-4-carboxylate
CID 58116495
(4-nitrophenyl) 3-fluoroazetidine-1-carboxylate
CID 165117552
(4-nitrophenyl) 4-[(4-carbamoylpyrazol-1-yl)methyl]piperidine-1-carboxylate
CID 89480938
(4-nitrophenyl) 4-phenylpiperazine-1-carboxylate
CID 59594481
(4-nitrophenyl) 1-carbamoylpiperidine-4-carboxylate
CID 22716634
benzyl 4-[(4-nitrophenoxy)carbonylamino]piperidine-1-carboxylate
CID 139373838
(2S)-1-(4-nitrophenoxy)carbonylpyrrolidine-2-carboxylic acid
CID 67520815
(4-nitrophenyl) 3-morpholin-4-ylazetidine-1-carboxylate
CID 175471409

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 4-[ethyl(methyl)amino]piperidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl) 4-[ethyl(methyl)amino]piperidine-1-carboxylate (CID 59047422) is (4-nitrophenyl) 4-[ethyl(methyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 4-[ethyl(methyl)amino]piperidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl) 4-[ethyl(methyl)amino]piperidine-1-carboxylate is CCN(C)C1CCN(C(=O)Oc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of (4-nitrophenyl) 4-[ethyl(methyl)amino]piperidine-1-carboxylate?
The InChIKey is MRTNAOACPQKZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-3-16(2)12-8-10-17(11-9-12)15(19)22-14-6-4-13(5-7-14)18(20)21/h4-7,12H,3,8-11H2,1-2H3.
What are the key properties of (4-nitrophenyl) 4-[ethyl(methyl)amino]piperidine-1-carboxylate?
(4-nitrophenyl) 4-[ethyl(methyl)amino]piperidine-1-carboxylate has a molecular weight of 307.35 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 4-[ethyl(methyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 59047422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).