tert-butyl 4-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate

C21H32N4O5 — CID 58071495

IUPACtert-butyl 4-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate
SMILESCOc1cc(N2CCC(N3CCN(C(=O)OC(C)(C)C)CC3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H32N4O5/c1-21(2,3)30-20(26)24-13-11-23(12-14-24)16-7-9-22(10-8-16)17-5-6-18(25(27)28)19(15-17)29-4/h5-6,15-16H,7-14H2,1-4H3
InChIKeyNYFMJFYYYWJASP-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.12
Rot. Bonds4

About tert-butyl 4-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate (PubChem CID 58071495) has the molecular formula C21H32N4O5 and a molecular weight of 420.51 g/mol. Its IUPAC name is tert-butyl 4-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate
PubChem CID58071495
Molecular FormulaC21H32N4O5
Molecular Weight420.51 g/mol
Exact Mass420.24
IUPAC Nametert-butyl 4-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate
SMILESCOc1cc(N2CCC(N3CCN(C(=O)OC(C)(C)C)CC3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H32N4O5/c1-21(2,3)30-20(26)24-13-11-23(12-14-24)16-7-9-22(10-8-16)17-5-6-18(25(27)28)19(15-17)29-4/h5-6,15-16H,7-14H2,1-4H3
InChIKeyNYFMJFYYYWJASP-UHFFFAOYSA-N
XLogP3.12
TPSA88.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.12
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'}

Analyze tert-butyl 4-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate 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 4-[1-[4-nitro-3-(2,2,2-trifluoroethoxy)phenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 59452658
tert-butyl 4-[1-(2-acetyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 168874453
tert-butyl (1S,4S)-5-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 66649755
tert-butyl 4-(3-methoxy-4-nitrobenzoyl)piperazine-1-carboxylate
CID 86725397
2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)aniline;4-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]morpholine
CID 158570473
tert-butyl 4-[[1-(3-hydroxy-4-nitrophenyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 172591174
tert-butyl 4-[1-(2-methyl-8-nitro-1-oxo-3,4-dihydroisoquinolin-5-yl)piperidin-4-yl]piperazine-1-carboxylate
CID 59849170
tert-butyl 4-(3-nitro-4-sulfanylphenyl)piperazine-1-carboxylate
CID 135198671
1-(3-methoxy-4-nitrophenyl)-4-(trifluoromethyl)piperidine
CID 154791771
tert-butyl 4-(3-acetamido-4-nitrophenyl)piperazine-1-carboxylate
CID 166571535
(3S)-1-(3-methoxy-4-nitrophenyl)pyrrolidin-3-ol
CID 71301761
tert-butyl 4-[1-(4-cyanophenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 139714834

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate (CID 58071495) is tert-butyl 4-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate is COc1cc(N2CCC(N3CCN(C(=O)OC(C)(C)C)CC3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl 4-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate?
The InChIKey is NYFMJFYYYWJASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O5/c1-21(2,3)30-20(26)24-13-11-23(12-14-24)16-7-9-22(10-8-16)17-5-6-18(25(27)28)19(15-17)29-4/h5-6,15-16H,7-14H2,1-4H3.
What are the key properties of tert-butyl 4-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate has a molecular weight of 420.51 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 58071495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).