tert-butyl 4-[2-(2-hydroxy-5-nitro-4-propylphenyl)-2-oxoethyl]piperidine-1-carboxylate

C21H30N2O6 — CID 157227706

IUPACtert-butyl 4-[2-(2-hydroxy-5-nitro-4-propylphenyl)-2-oxoethyl]piperidine-1-carboxylate
SMILESCCCc1cc(O)c(C(=O)CC2CCN(C(=O)OC(C)(C)C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H30N2O6/c1-5-6-15-12-19(25)16(13-17(15)23(27)28)18(24)11-14-7-9-22(10-8-14)20(26)29-21(2,3)4/h12-14,25H,5-11H2,1-4H3
InChIKeyATSQXHVPEBTQBN-UHFFFAOYSA-N
MW406.48 g/mol
LogP4.47
Rot. Bonds6

About tert-butyl 4-[2-(2-hydroxy-5-nitro-4-propylphenyl)-2-oxoethyl]piperidine-1-carboxylate

tert-butyl 4-[2-(2-hydroxy-5-nitro-4-propylphenyl)-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 157227706) has the molecular formula C21H30N2O6 and a molecular weight of 406.48 g/mol. Its IUPAC name is tert-butyl 4-[2-(2-hydroxy-5-nitro-4-propylphenyl)-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(2-hydroxy-5-nitro-4-propylphenyl)-2-oxoethyl]piperidine-1-carboxylate
PubChem CID157227706
Molecular FormulaC21H30N2O6
Molecular Weight406.48 g/mol
Exact Mass406.21
IUPAC Nametert-butyl 4-[2-(2-hydroxy-5-nitro-4-propylphenyl)-2-oxoethyl]piperidine-1-carboxylate
SMILESCCCc1cc(O)c(C(=O)CC2CCN(C(=O)OC(C)(C)C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H30N2O6/c1-5-6-15-12-19(25)16(13-17(15)23(27)28)18(24)11-14-7-9-22(10-8-14)20(26)29-21(2,3)4/h12-14,25H,5-11H2,1-4H3
InChIKeyATSQXHVPEBTQBN-UHFFFAOYSA-N
XLogP4.47
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-[5-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-propylphenyl]-2-oxoethyl]piperidine-1-carboxylate
CID 158093890
tert-butyl 4-[2-(3,4-dinitrophenoxy)ethyl]piperidine-1-carboxylate
CID 86612986
tert-butyl 4-[(2S)-1-(2,4-dinitrophenyl)-3-oxopropan-2-yl]piperidine-1-carboxylate
CID 102050218
tert-butyl 4-phenacylpiperidine-1-carboxylate
CID 137373276
tert-butyl 4-(4-hydroxy-3-iodo-5-nitrophenyl)piperidine-1-carboxylate
CID 171408597
tert-butyl 4-(ethylaminomethyl)piperidine-1-carboxylate
CID 53249196
tert-butyl 4-[(2-methyl-4-nitrophenyl)methyl]piperidine-1-carboxylate
CID 172578298
tert-butyl 4-[[1-(3-hydroxy-4-nitrophenyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 172591174
tert-butyl 4-[(4-aminosulfanyl-2-nitroanilino)methyl]piperidine-1-carboxylate
CID 134318141
tert-butyl 4-[[(R)-(3-nitro-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97171452
tert-butyl 4-[(3-nitro-2-pyridinyl)sulfonylmethyl]piperidine-1-carboxylate
CID 71630380
tert-butyl 4-(propylaminomethyl)piperidine-1-carboxylate
CID 66960433

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2-hydroxy-5-nitro-4-propylphenyl)-2-oxoethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(2-hydroxy-5-nitro-4-propylphenyl)-2-oxoethyl]piperidine-1-carboxylate (CID 157227706) is tert-butyl 4-[2-(2-hydroxy-5-nitro-4-propylphenyl)-2-oxoethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(2-hydroxy-5-nitro-4-propylphenyl)-2-oxoethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(2-hydroxy-5-nitro-4-propylphenyl)-2-oxoethyl]piperidine-1-carboxylate is CCCc1cc(O)c(C(=O)CC2CCN(C(=O)OC(C)(C)C)CC2)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl 4-[2-(2-hydroxy-5-nitro-4-propylphenyl)-2-oxoethyl]piperidine-1-carboxylate?
The InChIKey is ATSQXHVPEBTQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O6/c1-5-6-15-12-19(25)16(13-17(15)23(27)28)18(24)11-14-7-9-22(10-8-14)20(26)29-21(2,3)4/h12-14,25H,5-11H2,1-4H3.
What are the key properties of tert-butyl 4-[2-(2-hydroxy-5-nitro-4-propylphenyl)-2-oxoethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-(2-hydroxy-5-nitro-4-propylphenyl)-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 406.48 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(2-hydroxy-5-nitro-4-propylphenyl)-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 157227706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).