tert-butyl 4-(4-nitrophenoxy)piperidine-1-carboxylate;4-(4-nitrophenoxy)piperidine

C27H36N4O8 — CID 161229306

IUPACtert-butyl 4-(4-nitrophenoxy)piperidine-1-carboxylate;4-(4-nitrophenoxy)piperidine
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc([N+](=O)[O-])cc2)CC1.O=[N+]([O-])c1ccc(OC2CCNCC2)cc1
InChIInChI=1S/C16H22N2O5.C11H14N2O3/c1-16(2,3)23-15(19)17-10-8-14(9-11-17)22-13-6-4-12(5-7-13)18(20)21;14-13(15)9-1-3-10(4-2-9)16-11-5-7-12-8-6-11/h4-7,14H,8-11H2,1-3H3;1-4,11-12H,5-8H2
InChIKeyUYNQVRFSGPBZMP-UHFFFAOYSA-N
MW544.61 g/mol
LogP5.10
Rot. Bonds6

About tert-butyl 4-(4-nitrophenoxy)piperidine-1-carboxylate;4-(4-nitrophenoxy)piperidine

tert-butyl 4-(4-nitrophenoxy)piperidine-1-carboxylate;4-(4-nitrophenoxy)piperidine (PubChem CID 161229306) has the molecular formula C27H36N4O8 and a molecular weight of 544.61 g/mol. Its IUPAC name is tert-butyl 4-(4-nitrophenoxy)piperidine-1-carboxylate;4-(4-nitrophenoxy)piperidine.

Molecular Properties

Compound Nametert-butyl 4-(4-nitrophenoxy)piperidine-1-carboxylate;4-(4-nitrophenoxy)piperidine
PubChem CID161229306
Molecular FormulaC27H36N4O8
Molecular Weight544.61 g/mol
Exact Mass544.25
IUPAC Nametert-butyl 4-(4-nitrophenoxy)piperidine-1-carboxylate;4-(4-nitrophenoxy)piperidine
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc([N+](=O)[O-])cc2)CC1.O=[N+]([O-])c1ccc(OC2CCNCC2)cc1
InChIInChI=1S/C16H22N2O5.C11H14N2O3/c1-16(2,3)23-15(19)17-10-8-14(9-11-17)22-13-6-4-12(5-7-13)18(20)21;14-13(15)9-1-3-10(4-2-9)16-11-5-7-12-8-6-11/h4-7,14H,8-11H2,1-3H3;1-4,11-12H,5-8H2
InChIKeyUYNQVRFSGPBZMP-UHFFFAOYSA-N
XLogP5.10
TPSA146.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.61
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 4-(4-nitrophenoxy)piperidine-1-carboxylate;4-(4-nitrophenoxy)piperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-(4-nitrophenoxy)pyrrolidine-1-carboxylate
CID 158582888
4-(4-nitrophenoxy)piperidine;hydrochloride
CID 22591401
tert-butyl 4-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]piperidine-1-carboxylate;4-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]piperidine
CID 157276630
tert-butyl 4-(4-chloro-3-cyclopentyloxyphenoxy)piperidine-1-carboxylate;4-(4-chloro-3-cyclopentyloxyphenoxy)piperidine
CID 159437456
tert-butyl 4-[4-(hydroxymethyl)phenoxy]piperidine-1-carboxylate
CID 22632413
tert-butyl 4-(4-bromosulfanylphenoxy)piperidine-1-carboxylate
CID 18700263
tert-butyl 3-[(4-nitrophenyl)methoxy]pyrrolidine-1-carboxylate
CID 67240772
tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]piperidine-1-carboxylate
CID 23366945
(2S)-2-amino-1-[4-(4-nitrophenoxy)piperidin-1-yl]propan-1-one
CID 119334478
tert-butyl 4-(2-methyl-4-nitrophenyl)sulfanylpiperidine-1-carboxylate
CID 162384028
tert-butyl 4-[4-[(E)-3-oxoprop-1-enyl]phenoxy]piperidine-1-carboxylate
CID 142898406
tert-butyl 4-(4-amino-3-methylphenoxy)piperidine-1-carboxylate
CID 18542772

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-nitrophenoxy)piperidine-1-carboxylate;4-(4-nitrophenoxy)piperidine?
The IUPAC name of tert-butyl 4-(4-nitrophenoxy)piperidine-1-carboxylate;4-(4-nitrophenoxy)piperidine (CID 161229306) is tert-butyl 4-(4-nitrophenoxy)piperidine-1-carboxylate;4-(4-nitrophenoxy)piperidine.
What is the SMILES notation for tert-butyl 4-(4-nitrophenoxy)piperidine-1-carboxylate;4-(4-nitrophenoxy)piperidine?
The canonical SMILES for tert-butyl 4-(4-nitrophenoxy)piperidine-1-carboxylate;4-(4-nitrophenoxy)piperidine is CC(C)(C)OC(=O)N1CCC(Oc2ccc([N+](=O)[O-])cc2)CC1.O=[N+]([O-])c1ccc(OC2CCNCC2)cc1.
What is the InChIKey of tert-butyl 4-(4-nitrophenoxy)piperidine-1-carboxylate;4-(4-nitrophenoxy)piperidine?
The InChIKey is UYNQVRFSGPBZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5.C11H14N2O3/c1-16(2,3)23-15(19)17-10-8-14(9-11-17)22-13-6-4-12(5-7-13)18(20)21;14-13(15)9-1-3-10(4-2-9)16-11-5-7-12-8-6-11/h4-7,14H,8-11H2,1-3H3;1-4,11-12H,5-8H2.
What are the key properties of tert-butyl 4-(4-nitrophenoxy)piperidine-1-carboxylate;4-(4-nitrophenoxy)piperidine?
tert-butyl 4-(4-nitrophenoxy)piperidine-1-carboxylate;4-(4-nitrophenoxy)piperidine has a molecular weight of 544.61 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-nitrophenoxy)piperidine-1-carboxylate;4-(4-nitrophenoxy)piperidine is sourced from PubChem (CID 161229306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).