tert-butyl 3-methylpiperidine-1-carboxylate;ethane;4-nitrosobenzoic acid

C20H32N2O5 — CID 153399076

IUPACtert-butyl 3-methylpiperidine-1-carboxylate;ethane;4-nitrosobenzoic acid
SMILESCC.CC1CCCN(C(=O)OC(C)(C)C)C1.O=Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C11H21NO2.C7H5NO3.C2H6/c1-9-6-5-7-12(8-9)10(13)14-11(2,3)4;9-7(10)5-1-3-6(8-11)4-2-5;1-2/h9H,5-8H2,1-4H3;1-4H,(H,9,10);1-2H3
InChIKeyIWULZCBRCRMCRQ-UHFFFAOYSA-N
MW380.49 g/mol
LogP5.46
Rot. Bonds2

About tert-butyl 3-methylpiperidine-1-carboxylate;ethane;4-nitrosobenzoic acid

tert-butyl 3-methylpiperidine-1-carboxylate;ethane;4-nitrosobenzoic acid (PubChem CID 153399076) has the molecular formula C20H32N2O5 and a molecular weight of 380.49 g/mol. Its IUPAC name is tert-butyl 3-methylpiperidine-1-carboxylate;ethane;4-nitrosobenzoic acid.

Molecular Properties

Compound Nametert-butyl 3-methylpiperidine-1-carboxylate;ethane;4-nitrosobenzoic acid
PubChem CID153399076
Molecular FormulaC20H32N2O5
Molecular Weight380.49 g/mol
Exact Mass380.23
IUPAC Nametert-butyl 3-methylpiperidine-1-carboxylate;ethane;4-nitrosobenzoic acid
SMILESCC.CC1CCCN(C(=O)OC(C)(C)C)C1.O=Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C11H21NO2.C7H5NO3.C2H6/c1-9-6-5-7-12(8-9)10(13)14-11(2,3)4;9-7(10)5-1-3-6(8-11)4-2-5;1-2/h9H,5-8H2,1-4H3;1-4H,(H,9,10);1-2H3
InChIKeyIWULZCBRCRMCRQ-UHFFFAOYSA-N
XLogP5.46
TPSA96.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.49
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-(4-nitrosophenyl)azetidine-1-carboxylate
CID 177364546
4-[hydroxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]benzoic acid
CID 83855984
4-[fluoro-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]benzoic acid
CID 83855983
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl (3S,4S)-4-hydroxy-3-methylazepane-1-carboxylate
CID 124523424
tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165
tert-butyl 4-(3-methylpiperidin-1-yl)azepane-1-carboxylate
CID 165468989
tert-butyl 4-[(3R)-3-methylpiperidin-1-yl]azepane-1-carboxylate
CID 156735138
tert-butyl 3-(4-methylbenzoyl)piperidine-1-carboxylate
CID 122200685
4-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-pyridinyl]benzoic acid
CID 110162076
tert-butyl (3R)-3-benzamidopiperidine-1-carboxylate
CID 124562496
4-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 83855966

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methylpiperidine-1-carboxylate;ethane;4-nitrosobenzoic acid?
The IUPAC name of tert-butyl 3-methylpiperidine-1-carboxylate;ethane;4-nitrosobenzoic acid (CID 153399076) is tert-butyl 3-methylpiperidine-1-carboxylate;ethane;4-nitrosobenzoic acid.
What is the SMILES notation for tert-butyl 3-methylpiperidine-1-carboxylate;ethane;4-nitrosobenzoic acid?
The canonical SMILES for tert-butyl 3-methylpiperidine-1-carboxylate;ethane;4-nitrosobenzoic acid is CC.CC1CCCN(C(=O)OC(C)(C)C)C1.O=Nc1ccc(C(=O)O)cc1.
What is the InChIKey of tert-butyl 3-methylpiperidine-1-carboxylate;ethane;4-nitrosobenzoic acid?
The InChIKey is IWULZCBRCRMCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2.C7H5NO3.C2H6/c1-9-6-5-7-12(8-9)10(13)14-11(2,3)4;9-7(10)5-1-3-6(8-11)4-2-5;1-2/h9H,5-8H2,1-4H3;1-4H,(H,9,10);1-2H3.
What are the key properties of tert-butyl 3-methylpiperidine-1-carboxylate;ethane;4-nitrosobenzoic acid?
tert-butyl 3-methylpiperidine-1-carboxylate;ethane;4-nitrosobenzoic acid has a molecular weight of 380.49 g/mol, XLogP of 5.46, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methylpiperidine-1-carboxylate;ethane;4-nitrosobenzoic acid is sourced from PubChem (CID 153399076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).