tert-butyl 4-(2-benzyl-4-nitrophenyl)piperazine-1-carboxylate

C22H27N3O4 — CID 169178020

IUPACtert-butyl 4-(2-benzyl-4-nitrophenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cc2ccccc2)CC1
InChIInChI=1S/C22H27N3O4/c1-22(2,3)29-21(26)24-13-11-23(12-14-24)20-10-9-19(25(27)28)16-18(20)15-17-7-5-4-6-8-17/h4-10,16H,11-15H2,1-3H3
InChIKeyGUHKDTZVVHAEKS-UHFFFAOYSA-N
MW397.48 g/mol
LogP4.24
Rot. Bonds4

About tert-butyl 4-(2-benzyl-4-nitrophenyl)piperazine-1-carboxylate

tert-butyl 4-(2-benzyl-4-nitrophenyl)piperazine-1-carboxylate (PubChem CID 169178020) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is tert-butyl 4-(2-benzyl-4-nitrophenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-benzyl-4-nitrophenyl)piperazine-1-carboxylate
PubChem CID169178020
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Nametert-butyl 4-(2-benzyl-4-nitrophenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cc2ccccc2)CC1
InChIInChI=1S/C22H27N3O4/c1-22(2,3)29-21(26)24-13-11-23(12-14-24)20-10-9-19(25(27)28)16-18(20)15-17-7-5-4-6-8-17/h4-10,16H,11-15H2,1-3H3
InChIKeyGUHKDTZVVHAEKS-UHFFFAOYSA-N
XLogP4.24
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

benzyl 4-[4-nitro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 130303006
tert-butyl 4-[2-(hydroxymethyl)-4-nitrophenyl]-2-methylpiperazine-1-carboxylate
CID 118164424
tert-butyl 3-benzyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indole-1-carboxylate
CID 68585750
tert-butyl 4-(3-benzyl-1H-indol-7-yl)piperazine-1-carboxylate
CID 91301796
tert-butyl 4-[3-(benzenesulfonyl)-4-nitronaphthalen-1-yl]piperazine-1-carboxylate
CID 140652369
tert-butyl 4-[2-(methoxymethyl)-4-nitrophenyl]-2-methylpiperazine-1-carboxylate
CID 118164550
tert-butyl (2R)-4-[2-(hydroxymethyl)-4-nitrophenyl]-2-methoxypiperazine-1-carboxylate
CID 174811863
tert-butyl 4-(2,6-difluoro-4-nitrophenyl)piperazine-1-carboxylate
CID 21462602
tert-butyl (3S)-4-(2-fluoro-4-nitrophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 169207570
tert-butyl 4-[[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 177301053
ethyl 4-(2-chloro-4-nitrophenyl)piperazine-1-carboxylate
CID 5302992
tert-butyl 4-sulfonylpiperidine-1-carboxylate;nitrobenzene
CID 87304540

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-benzyl-4-nitrophenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-benzyl-4-nitrophenyl)piperazine-1-carboxylate (CID 169178020) is tert-butyl 4-(2-benzyl-4-nitrophenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-benzyl-4-nitrophenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-benzyl-4-nitrophenyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cc2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-(2-benzyl-4-nitrophenyl)piperazine-1-carboxylate?
The InChIKey is GUHKDTZVVHAEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-22(2,3)29-21(26)24-13-11-23(12-14-24)20-10-9-19(25(27)28)16-18(20)15-17-7-5-4-6-8-17/h4-10,16H,11-15H2,1-3H3.
What are the key properties of tert-butyl 4-(2-benzyl-4-nitrophenyl)piperazine-1-carboxylate?
tert-butyl 4-(2-benzyl-4-nitrophenyl)piperazine-1-carboxylate has a molecular weight of 397.48 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-benzyl-4-nitrophenyl)piperazine-1-carboxylate is sourced from PubChem (CID 169178020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).