tert-butyl 4-(4-hydroxy-3-iodo-5-nitrophenyl)piperidine-1-carboxylate

C16H21IN2O5 — CID 171408597

IUPACtert-butyl 4-(4-hydroxy-3-iodo-5-nitrophenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(I)c(O)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C16H21IN2O5/c1-16(2,3)24-15(21)18-6-4-10(5-7-18)11-8-12(17)14(20)13(9-11)19(22)23/h8-10,20H,4-7H2,1-3H3
InChIKeyRSGXVVOMERQNDZ-UHFFFAOYSA-N
MW448.26 g/mol
LogP4.02
Rot. Bonds2

About tert-butyl 4-(4-hydroxy-3-iodo-5-nitrophenyl)piperidine-1-carboxylate

tert-butyl 4-(4-hydroxy-3-iodo-5-nitrophenyl)piperidine-1-carboxylate (PubChem CID 171408597) has the molecular formula C16H21IN2O5 and a molecular weight of 448.26 g/mol. Its IUPAC name is tert-butyl 4-(4-hydroxy-3-iodo-5-nitrophenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-hydroxy-3-iodo-5-nitrophenyl)piperidine-1-carboxylate
PubChem CID171408597
Molecular FormulaC16H21IN2O5
Molecular Weight448.26 g/mol
Exact Mass448.05
IUPAC Nametert-butyl 4-(4-hydroxy-3-iodo-5-nitrophenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(I)c(O)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C16H21IN2O5/c1-16(2,3)24-15(21)18-6-4-10(5-7-18)11-8-12(17)14(20)13(9-11)19(22)23/h8-10,20H,4-7H2,1-3H3
InChIKeyRSGXVVOMERQNDZ-UHFFFAOYSA-N
XLogP4.02
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.26
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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-(3,5-dichlorophenyl)piperidine-1-carboxylate
CID 27281787
tert-butyl 4-thiophen-3-ylpiperidine-1-carboxylate
CID 53426264
tert-butyl 4-(5-iodo-3-pyridinyl)piperidine-1-carboxylate
CID 91663948
3-methyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 162396091
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-6-nitroimidazo[1,2-a]pyridine-7-carboxylic acid
CID 175026078
tert-butyl 4-(3-fluoro-4-hydroxyphenyl)piperidine-1-carboxylate
CID 135194075
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid
CID 51045395
tert-butyl 4-(5-cyclobutyl-3-fluoro-2-nitroanilino)piperidine-1-carboxylate
CID 143429988
tert-butyl 4-[2-(2-hydroxy-5-nitro-4-propylphenyl)-2-oxoethyl]piperidine-1-carboxylate
CID 157227706
tert-butyl 5-hydroxy-4-methyl-6-nitro-1,3-dihydroisoindole-2-carboxylate
CID 177239690
tert-butyl 4-[2-(3,4-dinitrophenoxy)ethyl]piperidine-1-carboxylate
CID 86612986
tert-butyl 4-(2,3,4-trifluoro-6-nitroanilino)piperidine-1-carboxylate
CID 140763120

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-hydroxy-3-iodo-5-nitrophenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-hydroxy-3-iodo-5-nitrophenyl)piperidine-1-carboxylate (CID 171408597) is tert-butyl 4-(4-hydroxy-3-iodo-5-nitrophenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-hydroxy-3-iodo-5-nitrophenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-hydroxy-3-iodo-5-nitrophenyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(I)c(O)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of tert-butyl 4-(4-hydroxy-3-iodo-5-nitrophenyl)piperidine-1-carboxylate?
The InChIKey is RSGXVVOMERQNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21IN2O5/c1-16(2,3)24-15(21)18-6-4-10(5-7-18)11-8-12(17)14(20)13(9-11)19(22)23/h8-10,20H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-(4-hydroxy-3-iodo-5-nitrophenyl)piperidine-1-carboxylate?
tert-butyl 4-(4-hydroxy-3-iodo-5-nitrophenyl)piperidine-1-carboxylate has a molecular weight of 448.26 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-hydroxy-3-iodo-5-nitrophenyl)piperidine-1-carboxylate is sourced from PubChem (CID 171408597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).