tert-butyl 4-aminopiperidine-1-carboxylate;4-fluoro-2-methoxy-1-nitrobenzene;N-(3-methoxy-4-nitrophenyl)piperidin-1-ium-4-amine;chloride

C29H44ClFN6O8 — CID 158451197

IUPACtert-butyl 4-aminopiperidine-1-carboxylate;4-fluoro-2-methoxy-1-nitrobenzene;N-(3-methoxy-4-nitrophenyl)piperidin-1-ium-4-amine;chloride
SMILESCC(C)(C)OC(=O)N1CCC(N)CC1.COc1cc(F)ccc1[N+](=O)[O-].COc1cc(NC2CC[NH2+]CC2)ccc1[N+](=O)[O-].[Cl-]
InChIInChI=1S/C12H17N3O3.C10H20N2O2.C7H6FNO3.ClH/c1-18-12-8-10(2-3-11(12)15(16)17)14-9-4-6-13-7-5-9;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;1-12-7-4-5(8)2-3-6(7)9(10)11;/h2-3,8-9,13-14H,4-7H2,1H3;8H,4-7,11H2,1-3H3;2-4H,1H3;1H
InChIKeyJFSDMZYVMGZJDY-UHFFFAOYSA-N
MW659.16 g/mol
LogP0.83
Rot. Bonds6

About tert-butyl 4-aminopiperidine-1-carboxylate;4-fluoro-2-methoxy-1-nitrobenzene;N-(3-methoxy-4-nitrophenyl)piperidin-1-ium-4-amine;chloride

tert-butyl 4-aminopiperidine-1-carboxylate;4-fluoro-2-methoxy-1-nitrobenzene;N-(3-methoxy-4-nitrophenyl)piperidin-1-ium-4-amine;chloride (PubChem CID 158451197) has the molecular formula C29H44ClFN6O8 and a molecular weight of 659.16 g/mol. Its IUPAC name is tert-butyl 4-aminopiperidine-1-carboxylate;4-fluoro-2-methoxy-1-nitrobenzene;N-(3-methoxy-4-nitrophenyl)piperidin-1-ium-4-amine;chloride.

Molecular Properties

Compound Nametert-butyl 4-aminopiperidine-1-carboxylate;4-fluoro-2-methoxy-1-nitrobenzene;N-(3-methoxy-4-nitrophenyl)piperidin-1-ium-4-amine;chloride
PubChem CID158451197
Molecular FormulaC29H44ClFN6O8
Molecular Weight659.16 g/mol
Exact Mass658.29
IUPAC Nametert-butyl 4-aminopiperidine-1-carboxylate;4-fluoro-2-methoxy-1-nitrobenzene;N-(3-methoxy-4-nitrophenyl)piperidin-1-ium-4-amine;chloride
SMILESCC(C)(C)OC(=O)N1CCC(N)CC1.COc1cc(F)ccc1[N+](=O)[O-].COc1cc(NC2CC[NH2+]CC2)ccc1[N+](=O)[O-].[Cl-]
InChIInChI=1S/C12H17N3O3.C10H20N2O2.C7H6FNO3.ClH/c1-18-12-8-10(2-3-11(12)15(16)17)14-9-4-6-13-7-5-9;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;1-12-7-4-5(8)2-3-6(7)9(10)11;/h2-3,8-9,13-14H,4-7H2,1H3;8H,4-7,11H2,1-3H3;2-4H,1H3;1H
InChIKeyJFSDMZYVMGZJDY-UHFFFAOYSA-N
XLogP0.83
TPSA188.94 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.16
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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tert-butyl 3-(3-fluoro-4-methoxyanilino)pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-aminopiperidine-1-carboxylate;4-fluoro-2-methoxy-1-nitrobenzene;N-(3-methoxy-4-nitrophenyl)piperidin-1-ium-4-amine;chloride?
The IUPAC name of tert-butyl 4-aminopiperidine-1-carboxylate;4-fluoro-2-methoxy-1-nitrobenzene;N-(3-methoxy-4-nitrophenyl)piperidin-1-ium-4-amine;chloride (CID 158451197) is tert-butyl 4-aminopiperidine-1-carboxylate;4-fluoro-2-methoxy-1-nitrobenzene;N-(3-methoxy-4-nitrophenyl)piperidin-1-ium-4-amine;chloride.
What is the SMILES notation for tert-butyl 4-aminopiperidine-1-carboxylate;4-fluoro-2-methoxy-1-nitrobenzene;N-(3-methoxy-4-nitrophenyl)piperidin-1-ium-4-amine;chloride?
The canonical SMILES for tert-butyl 4-aminopiperidine-1-carboxylate;4-fluoro-2-methoxy-1-nitrobenzene;N-(3-methoxy-4-nitrophenyl)piperidin-1-ium-4-amine;chloride is CC(C)(C)OC(=O)N1CCC(N)CC1.COc1cc(F)ccc1[N+](=O)[O-].COc1cc(NC2CC[NH2+]CC2)ccc1[N+](=O)[O-].[Cl-].
What is the InChIKey of tert-butyl 4-aminopiperidine-1-carboxylate;4-fluoro-2-methoxy-1-nitrobenzene;N-(3-methoxy-4-nitrophenyl)piperidin-1-ium-4-amine;chloride?
The InChIKey is JFSDMZYVMGZJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3.C10H20N2O2.C7H6FNO3.ClH/c1-18-12-8-10(2-3-11(12)15(16)17)14-9-4-6-13-7-5-9;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;1-12-7-4-5(8)2-3-6(7)9(10)11;/h2-3,8-9,13-14H,4-7H2,1H3;8H,4-7,11H2,1-3H3;2-4H,1H3;1H.
What are the key properties of tert-butyl 4-aminopiperidine-1-carboxylate;4-fluoro-2-methoxy-1-nitrobenzene;N-(3-methoxy-4-nitrophenyl)piperidin-1-ium-4-amine;chloride?
tert-butyl 4-aminopiperidine-1-carboxylate;4-fluoro-2-methoxy-1-nitrobenzene;N-(3-methoxy-4-nitrophenyl)piperidin-1-ium-4-amine;chloride has a molecular weight of 659.16 g/mol, XLogP of 0.83, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-aminopiperidine-1-carboxylate;4-fluoro-2-methoxy-1-nitrobenzene;N-(3-methoxy-4-nitrophenyl)piperidin-1-ium-4-amine;chloride is sourced from PubChem (CID 158451197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).