tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-isocyanatopiperidine-1-carboxylate;bis(tert-butyl 4-(2-oxo-1H-imidazol-3-yl)piperidine-1-carboxylate)

C47H80N10O11 — CID 161161216

IUPACtert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-isocyanatopiperidine-1-carboxylate;bis(tert-butyl 4-(2-oxo-1H-imidazol-3-yl)piperidine-1-carboxylate)
SMILESCC(C)(C)OC(=O)N1CCC(N)CC1.CC(C)(C)OC(=O)N1CCC(N=C=O)CC1.CC(C)(C)OC(=O)N1CCC(n2cc[nH]c2=O)CC1.CC(C)(C)OC(=O)N1CCC(n2cc[nH]c2=O)CC1
InChIInChI=1S/2C13H21N3O3.C11H18N2O3.C10H20N2O2/c2*1-13(2,3)19-12(18)15-7-4-10(5-8-15)16-9-6-14-11(16)17;1-11(2,3)16-10(15)13-6-4-9(5-7-13)12-8-14;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12/h2*6,9-10H,4-5,7-8H2,1-3H3,(H,14,17);9H,4-7H2,1-3H3;8H,4-7,11H2,1-3H3
InChIKeyUPYIWKLSWHLNKW-UHFFFAOYSA-N
MW961.22 g/mol
LogP6.56
Rot. Bonds3

About tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-isocyanatopiperidine-1-carboxylate;bis(tert-butyl 4-(2-oxo-1H-imidazol-3-yl)piperidine-1-carboxylate)

tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-isocyanatopiperidine-1-carboxylate;bis(tert-butyl 4-(2-oxo-1H-imidazol-3-yl)piperidine-1-carboxylate) (PubChem CID 161161216) has the molecular formula C47H80N10O11 and a molecular weight of 961.22 g/mol. Its IUPAC name is tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-isocyanatopiperidine-1-carboxylate;bis(tert-butyl 4-(2-oxo-1H-imidazol-3-yl)piperidine-1-carboxylate).

Molecular Properties

Compound Nametert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-isocyanatopiperidine-1-carboxylate;bis(tert-butyl 4-(2-oxo-1H-imidazol-3-yl)piperidine-1-carboxylate)
PubChem CID161161216
Molecular FormulaC47H80N10O11
Molecular Weight961.22 g/mol
Exact Mass960.60
IUPAC Nametert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-isocyanatopiperidine-1-carboxylate;bis(tert-butyl 4-(2-oxo-1H-imidazol-3-yl)piperidine-1-carboxylate)
SMILESCC(C)(C)OC(=O)N1CCC(N)CC1.CC(C)(C)OC(=O)N1CCC(N=C=O)CC1.CC(C)(C)OC(=O)N1CCC(n2cc[nH]c2=O)CC1.CC(C)(C)OC(=O)N1CCC(n2cc[nH]c2=O)CC1
InChIInChI=1S/2C13H21N3O3.C11H18N2O3.C10H20N2O2/c2*1-13(2,3)19-12(18)15-7-4-10(5-8-15)16-9-6-14-11(16)17;1-11(2,3)16-10(15)13-6-4-9(5-7-13)12-8-14;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12/h2*6,9-10H,4-5,7-8H2,1-3H3,(H,14,17);9H,4-7H2,1-3H3;8H,4-7,11H2,1-3H3
InChIKeyUPYIWKLSWHLNKW-UHFFFAOYSA-N
XLogP6.56
TPSA249.19 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds3
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500961.22
LogP ≤ 56.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(5-cyano-2,4-dioxopyrimidin-1-yl)piperidine-1-carboxylate
CID 121209940
tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-isothiocyanatopiperidine-1-carboxylate;di(imidazol-1-yl)methanethione
CID 158910770
tert-butyl 4-(2-propan-2-ylimidazol-1-yl)piperidine-1-carboxylate
CID 23084185
tert-butyl 4-[(3R)-3-aminopyrrolidin-1-yl]piperidine-1-carboxylate
CID 34178457
tert-butyl 4-(3-methyl-1,2,4-triazol-4-yl)piperidine-1-carboxylate
CID 170740823
tert-butyl 4-(4-hydroxy-2-oxo-1-pyridinyl)piperidine-1-carboxylate
CID 171497821
tert-butyl (3R)-3-isocyanatopiperidine-1-carboxylate
CID 97106917
tert-butyl 4-(5-oxo-1H-pyrazol-2-yl)piperidine-1-carboxylate
CID 164914870
tert-butyl 4-(6-hydroxy-2,4-dioxopyrimidin-1-yl)piperidine-1-carboxylate
CID 91537808
tert-butyl 4-[2-(2-oxo-1H-pyridin-3-yl)ethyl]piperidine-1-carboxylate
CID 19380941
tert-butyl 4-(5-naphthalen-2-yl-2-oxo-1H-imidazol-3-yl)piperidine-1-carboxylate
CID 18321429
tert-butyl 4-[[(1Z)-1-hydrazinylidene-1-(5-oxo-1H-imidazo[1,2-a]pyridin-7-yl)propan-2-ylidene]amino]piperidine-1-carboxylate
CID 169267540

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-isocyanatopiperidine-1-carboxylate;bis(tert-butyl 4-(2-oxo-1H-imidazol-3-yl)piperidine-1-carboxylate)?
The IUPAC name of tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-isocyanatopiperidine-1-carboxylate;bis(tert-butyl 4-(2-oxo-1H-imidazol-3-yl)piperidine-1-carboxylate) (CID 161161216) is tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-isocyanatopiperidine-1-carboxylate;bis(tert-butyl 4-(2-oxo-1H-imidazol-3-yl)piperidine-1-carboxylate).
What is the SMILES notation for tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-isocyanatopiperidine-1-carboxylate;bis(tert-butyl 4-(2-oxo-1H-imidazol-3-yl)piperidine-1-carboxylate)?
The canonical SMILES for tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-isocyanatopiperidine-1-carboxylate;bis(tert-butyl 4-(2-oxo-1H-imidazol-3-yl)piperidine-1-carboxylate) is CC(C)(C)OC(=O)N1CCC(N)CC1.CC(C)(C)OC(=O)N1CCC(N=C=O)CC1.CC(C)(C)OC(=O)N1CCC(n2cc[nH]c2=O)CC1.CC(C)(C)OC(=O)N1CCC(n2cc[nH]c2=O)CC1.
What is the InChIKey of tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-isocyanatopiperidine-1-carboxylate;bis(tert-butyl 4-(2-oxo-1H-imidazol-3-yl)piperidine-1-carboxylate)?
The InChIKey is UPYIWKLSWHLNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H21N3O3.C11H18N2O3.C10H20N2O2/c2*1-13(2,3)19-12(18)15-7-4-10(5-8-15)16-9-6-14-11(16)17;1-11(2,3)16-10(15)13-6-4-9(5-7-13)12-8-14;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12/h2*6,9-10H,4-5,7-8H2,1-3H3,(H,14,17);9H,4-7H2,1-3H3;8H,4-7,11H2,1-3H3.
What are the key properties of tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-isocyanatopiperidine-1-carboxylate;bis(tert-butyl 4-(2-oxo-1H-imidazol-3-yl)piperidine-1-carboxylate)?
tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-isocyanatopiperidine-1-carboxylate;bis(tert-butyl 4-(2-oxo-1H-imidazol-3-yl)piperidine-1-carboxylate) has a molecular weight of 961.22 g/mol, XLogP of 6.56, 3 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-isocyanatopiperidine-1-carboxylate;bis(tert-butyl 4-(2-oxo-1H-imidazol-3-yl)piperidine-1-carboxylate) is sourced from PubChem (CID 161161216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).