(4-nitrophenyl) 1-(2-methoxy-2-oxoethyl)piperidine-4-carboxylate

C15H18N2O6 — CID 19391346

IUPAC(4-nitrophenyl) 1-(2-methoxy-2-oxoethyl)piperidine-4-carboxylate
SMILESCOC(=O)CN1CCC(C(=O)Oc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C15H18N2O6/c1-22-14(18)10-16-8-6-11(7-9-16)15(19)23-13-4-2-12(3-5-13)17(20)21/h2-5,11H,6-10H2,1H3
InChIKeyRFLJLDVLGHNQGF-UHFFFAOYSA-N
MW322.32 g/mol
LogP1.39
Rot. Bonds5

About (4-nitrophenyl) 1-(2-methoxy-2-oxoethyl)piperidine-4-carboxylate

(4-nitrophenyl) 1-(2-methoxy-2-oxoethyl)piperidine-4-carboxylate (PubChem CID 19391346) has the molecular formula C15H18N2O6 and a molecular weight of 322.32 g/mol. Its IUPAC name is (4-nitrophenyl) 1-(2-methoxy-2-oxoethyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 1-(2-methoxy-2-oxoethyl)piperidine-4-carboxylate
PubChem CID19391346
Molecular FormulaC15H18N2O6
Molecular Weight322.32 g/mol
Exact Mass322.12
IUPAC Name(4-nitrophenyl) 1-(2-methoxy-2-oxoethyl)piperidine-4-carboxylate
SMILESCOC(=O)CN1CCC(C(=O)Oc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C15H18N2O6/c1-22-14(18)10-16-8-6-11(7-9-16)15(19)23-13-4-2-12(3-5-13)17(20)21/h2-5,11H,6-10H2,1H3
InChIKeyRFLJLDVLGHNQGF-UHFFFAOYSA-N
XLogP1.39
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-nitrophenyl) 1-carbamoylpiperidine-4-carboxylate
CID 22716634
methyl 2-[4,7-bis(2-methoxy-2-oxoethyl)-10-[2-[2-methylpropyl-[2-(4-nitrophenoxy)-2-oxoethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 134552198
4-O-ethyl 1-O-(4-nitrophenyl) piperidine-1,4-dicarboxylate
CID 70076614
methyl 2-[4-[2-[benzyl-[2-(4-nitrophenoxy)-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 134551991
(4-nitrophenyl) 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 8764577
(4-nitrophenyl) 4-decanoyloxycyclohexane-1-carboxylate
CID 18606767
tert-butyl 1-[(4-nitrophenyl)methyl]piperidine-4-carboxylate
CID 169448957
1-O-(2-methylbutan-2-yl) 4-O-[4-[2-(4-nitrophenyl)propan-2-yloxycarbonyl]phenyl] piperidine-1,4-dicarboxylate
CID 170199921
ethyl 1-[2-hydroxy-3-(4-nitrophenoxy)propyl]piperidine-4-carboxylate
CID 3409235
methyl (2S)-1-[2-[(4-nitrophenoxy)carbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 163807631
4-O-[4-[4-[4-(4-methoxycarbonylcyclohexanecarbonyl)oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-methyl cyclohexane-1,4-dicarboxylate
CID 168764542
methyl 1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylate
CID 112730564

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 1-(2-methoxy-2-oxoethyl)piperidine-4-carboxylate?
The IUPAC name of (4-nitrophenyl) 1-(2-methoxy-2-oxoethyl)piperidine-4-carboxylate (CID 19391346) is (4-nitrophenyl) 1-(2-methoxy-2-oxoethyl)piperidine-4-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 1-(2-methoxy-2-oxoethyl)piperidine-4-carboxylate?
The canonical SMILES for (4-nitrophenyl) 1-(2-methoxy-2-oxoethyl)piperidine-4-carboxylate is COC(=O)CN1CCC(C(=O)Oc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of (4-nitrophenyl) 1-(2-methoxy-2-oxoethyl)piperidine-4-carboxylate?
The InChIKey is RFLJLDVLGHNQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O6/c1-22-14(18)10-16-8-6-11(7-9-16)15(19)23-13-4-2-12(3-5-13)17(20)21/h2-5,11H,6-10H2,1H3.
What are the key properties of (4-nitrophenyl) 1-(2-methoxy-2-oxoethyl)piperidine-4-carboxylate?
(4-nitrophenyl) 1-(2-methoxy-2-oxoethyl)piperidine-4-carboxylate has a molecular weight of 322.32 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 1-(2-methoxy-2-oxoethyl)piperidine-4-carboxylate is sourced from PubChem (CID 19391346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).