tert-butyl 4-[4-(3-nitrophenoxy)butyl]piperazine-1-carboxylate

C19H29N3O5 — CID 141284762

IUPACtert-butyl 4-[4-(3-nitrophenoxy)butyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCCOc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C19H29N3O5/c1-19(2,3)27-18(23)21-12-10-20(11-13-21)9-4-5-14-26-17-8-6-7-16(15-17)22(24)25/h6-8,15H,4-5,9-14H2,1-3H3
InChIKeyHBSCFEQVNPIANS-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.31
Rot. Bonds7

About tert-butyl 4-[4-(3-nitrophenoxy)butyl]piperazine-1-carboxylate

tert-butyl 4-[4-(3-nitrophenoxy)butyl]piperazine-1-carboxylate (PubChem CID 141284762) has the molecular formula C19H29N3O5 and a molecular weight of 379.46 g/mol. Its IUPAC name is tert-butyl 4-[4-(3-nitrophenoxy)butyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(3-nitrophenoxy)butyl]piperazine-1-carboxylate
PubChem CID141284762
Molecular FormulaC19H29N3O5
Molecular Weight379.46 g/mol
Exact Mass379.21
IUPAC Nametert-butyl 4-[4-(3-nitrophenoxy)butyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCCOc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C19H29N3O5/c1-19(2,3)27-18(23)21-12-10-20(11-13-21)9-4-5-14-26-17-8-6-7-16(15-17)22(24)25/h6-8,15H,4-5,9-14H2,1-3H3
InChIKeyHBSCFEQVNPIANS-UHFFFAOYSA-N
XLogP3.31
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[3-(3-bromophenoxy)propyl]piperazine-1-carboxylate
CID 91759017
1-methyl-4-[2-(3-nitrophenoxy)ethyl]piperazine;hydrochloride
CID 2993253
tert-butyl 4-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]piperazine-1-carboxylate
CID 169188280
1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene
CID 606509
tert-butyl 4-[3-[(5-nitro-2-pyridinyl)amino]propyl]piperazine-1-carboxylate
CID 47038402
tert-butyl 4-[[4-(3-nitrophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 11632794
tert-butyl 4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate
CID 55859902
tert-butyl N-[2-(3-nitrophenoxy)ethyl]carbamate
CID 21077618
tert-butyl 4-[[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methyl]piperazine-1-carboxylate
CID 54773227
tert-butyl 4-[(3-nitrobenzoyl)carbamothioyl]piperazine-1-carboxylate
CID 4927391
tert-butyl 4-[2-(4-benzoylphenoxy)ethyl]piperazine-1-carboxylate
CID 59373082
2,6-dimethyl-4-[3-(3-nitrophenoxy)propyl]morpholine
CID 2995034

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(3-nitrophenoxy)butyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(3-nitrophenoxy)butyl]piperazine-1-carboxylate (CID 141284762) is tert-butyl 4-[4-(3-nitrophenoxy)butyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(3-nitrophenoxy)butyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(3-nitrophenoxy)butyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCCCOc2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of tert-butyl 4-[4-(3-nitrophenoxy)butyl]piperazine-1-carboxylate?
The InChIKey is HBSCFEQVNPIANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O5/c1-19(2,3)27-18(23)21-12-10-20(11-13-21)9-4-5-14-26-17-8-6-7-16(15-17)22(24)25/h6-8,15H,4-5,9-14H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(3-nitrophenoxy)butyl]piperazine-1-carboxylate?
tert-butyl 4-[4-(3-nitrophenoxy)butyl]piperazine-1-carboxylate has a molecular weight of 379.46 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(3-nitrophenoxy)butyl]piperazine-1-carboxylate is sourced from PubChem (CID 141284762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).