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

C17H24N2O4 — CID 169448957

IUPACtert-butyl 1-[(4-nitrophenyl)methyl]piperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C17H24N2O4/c1-17(2,3)23-16(20)14-8-10-18(11-9-14)12-13-4-6-15(7-5-13)19(21)22/h4-7,14H,8-12H2,1-3H3
InChIKeyUTMNMAHDXDMFLT-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.15
Rot. Bonds4

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

tert-butyl 1-[(4-nitrophenyl)methyl]piperidine-4-carboxylate (PubChem CID 169448957) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is tert-butyl 1-[(4-nitrophenyl)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[(4-nitrophenyl)methyl]piperidine-4-carboxylate
PubChem CID169448957
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Nametert-butyl 1-[(4-nitrophenyl)methyl]piperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C17H24N2O4/c1-17(2,3)23-16(20)14-8-10-18(11-9-14)12-13-4-6-15(7-5-13)19(21)22/h4-7,14H,8-12H2,1-3H3
InChIKeyUTMNMAHDXDMFLT-UHFFFAOYSA-N
XLogP3.15
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.15
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 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 N-[(3R)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 53256253
tert-butyl (3R)-1-benzylpyrrolidine-3-carboxylate
CID 53487886
methyl 1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]piperidine-4-carboxylate
CID 122442954
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
1-[(4-nitrophenyl)methyl]-N-phenylpiperidine-4-carboxamide
CID 9134208
tert-butyl (3R)-1-(1-benzylpiperidin-4-yl)pyrrolidine-3-carboxylate
CID 97136656
N-methyl-1-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]methanamine;hydrochloride
CID 119922494
N-[[1-[(4-nitrophenyl)methyl]piperidin-4-yl]methyl]propan-1-amine
CID 63848229
N-benzyl-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide
CID 26653391
[1-[(4-nitrophenyl)methyl]piperidin-4-yl] 2-hydroxy-2,2-diphenylacetate
CID 15636670
methyl 1-[3-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenoxy]propyl]piperidine-4-carboxylate
CID 2766354

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(4-nitrophenyl)methyl]piperidine-4-carboxylate?
The IUPAC name of tert-butyl 1-[(4-nitrophenyl)methyl]piperidine-4-carboxylate (CID 169448957) is tert-butyl 1-[(4-nitrophenyl)methyl]piperidine-4-carboxylate.
What is the SMILES notation for tert-butyl 1-[(4-nitrophenyl)methyl]piperidine-4-carboxylate?
The canonical SMILES for tert-butyl 1-[(4-nitrophenyl)methyl]piperidine-4-carboxylate is CC(C)(C)OC(=O)C1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of tert-butyl 1-[(4-nitrophenyl)methyl]piperidine-4-carboxylate?
The InChIKey is UTMNMAHDXDMFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-17(2,3)23-16(20)14-8-10-18(11-9-14)12-13-4-6-15(7-5-13)19(21)22/h4-7,14H,8-12H2,1-3H3.
What are the key properties of tert-butyl 1-[(4-nitrophenyl)methyl]piperidine-4-carboxylate?
tert-butyl 1-[(4-nitrophenyl)methyl]piperidine-4-carboxylate has a molecular weight of 320.39 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[(4-nitrophenyl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 169448957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).