tert-butyl 4-[(4-nitrophenyl)methyl]-3-oxopiperazine-1-carboxylate

C16H21N3O5 — CID 23447601

IUPACtert-butyl 4-[(4-nitrophenyl)methyl]-3-oxopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc([N+](=O)[O-])cc2)C(=O)C1
InChIInChI=1S/C16H21N3O5/c1-16(2,3)24-15(21)18-9-8-17(14(20)11-18)10-12-4-6-13(7-5-12)19(22)23/h4-7H,8-11H2,1-3H3
InChIKeyKIINXGFPTMRMNI-UHFFFAOYSA-N
MW335.36 g/mol
LogP2.17
Rot. Bonds3

About tert-butyl 4-[(4-nitrophenyl)methyl]-3-oxopiperazine-1-carboxylate

tert-butyl 4-[(4-nitrophenyl)methyl]-3-oxopiperazine-1-carboxylate (PubChem CID 23447601) has the molecular formula C16H21N3O5 and a molecular weight of 335.36 g/mol. Its IUPAC name is tert-butyl 4-[(4-nitrophenyl)methyl]-3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-nitrophenyl)methyl]-3-oxopiperazine-1-carboxylate
PubChem CID23447601
Molecular FormulaC16H21N3O5
Molecular Weight335.36 g/mol
Exact Mass335.15
IUPAC Nametert-butyl 4-[(4-nitrophenyl)methyl]-3-oxopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc([N+](=O)[O-])cc2)C(=O)C1
InChIInChI=1S/C16H21N3O5/c1-16(2,3)24-15(21)18-9-8-17(14(20)11-18)10-12-4-6-13(7-5-12)19(22)23/h4-7H,8-11H2,1-3H3
InChIKeyKIINXGFPTMRMNI-UHFFFAOYSA-N
XLogP2.17
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[[4-(2-aminoethyl)phenyl]methyl]-3-oxopiperazine-1-carboxylate
CID 59239841
tert-butyl 3-oxo-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 71304664
tert-butyl 3-oxo-4-[[4-(4-piperidin-1-ylanilino)phenyl]methyl]piperazine-1-carboxylate
CID 166062483
tert-butyl 4-[N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111064866
tert-butyl 4-[3-(4-cyanophenyl)propyl]-3-oxopiperazine-1-carboxylate
CID 167438769
tert-butyl 2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 50936681
tert-butyl 3-[(4-nitrophenyl)methoxy]pyrrolidine-1-carboxylate
CID 67240772
tert-butyl 4-[(5-cyano-2-pyridinyl)methyl]-3-oxopiperazine-1-carboxylate
CID 23447362
tert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]-3-oxopiperazine-1-carboxylate
CID 175880557
tert-butyl pyrrolidine-1-carboxylate;ethane;1-ethylsulfanyl-4-nitrobenzene
CID 143596230
tert-butyl 1-[(4-nitrophenyl)methyl]piperidine-4-carboxylate
CID 169448957
sodium;tert-butyl 3-oxo-4-(3-phenylpropyl)piperazine-1-carboxylate;hydride
CID 23682953

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-nitrophenyl)methyl]-3-oxopiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-nitrophenyl)methyl]-3-oxopiperazine-1-carboxylate (CID 23447601) is tert-butyl 4-[(4-nitrophenyl)methyl]-3-oxopiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-nitrophenyl)methyl]-3-oxopiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-nitrophenyl)methyl]-3-oxopiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccc([N+](=O)[O-])cc2)C(=O)C1.
What is the InChIKey of tert-butyl 4-[(4-nitrophenyl)methyl]-3-oxopiperazine-1-carboxylate?
The InChIKey is KIINXGFPTMRMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5/c1-16(2,3)24-15(21)18-9-8-17(14(20)11-18)10-12-4-6-13(7-5-12)19(22)23/h4-7H,8-11H2,1-3H3.
What are the key properties of tert-butyl 4-[(4-nitrophenyl)methyl]-3-oxopiperazine-1-carboxylate?
tert-butyl 4-[(4-nitrophenyl)methyl]-3-oxopiperazine-1-carboxylate has a molecular weight of 335.36 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-nitrophenyl)methyl]-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 23447601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).