tert-butyl 4-amino-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-[2-(4-methyl-2-morpholin-4-ylphenyl)ethyl]piperidine-1-carboxylate;4-methyl-2-morpholin-4-ylbenzaldehyde

C47H75N5O7 — CID 162176220

IUPACtert-butyl 4-amino-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-[2-(4-methyl-2-morpholin-4-ylphenyl)ethyl]piperidine-1-carboxylate;4-methyl-2-morpholin-4-ylbenzaldehyde
SMILESCC1(N)CCN(C(=O)OC(C)(C)C)CC1.Cc1ccc(C=O)c(N2CCOCC2)c1.Cc1ccc(CCC2(C)CCN(C(=O)OC(C)(C)C)CC2)c(N2CCOCC2)c1
InChIInChI=1S/C24H38N2O3.C12H15NO2.C11H22N2O2/c1-19-6-7-20(21(18-19)25-14-16-28-17-15-25)8-9-24(5)10-12-26(13-11-24)22(27)29-23(2,3)4;1-10-2-3-11(9-14)12(8-10)13-4-6-15-7-5-13;1-10(2,3)15-9(14)13-7-5-11(4,12)6-8-13/h6-7,18H,8-17H2,1-5H3;2-3,8-9H,4-7H2,1H3;5-8,12H2,1-4H3
InChIKeyZOKXSWNMPIWCRK-UHFFFAOYSA-N
MW822.14 g/mol
LogP8.18
Rot. Bonds6

About tert-butyl 4-amino-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-[2-(4-methyl-2-morpholin-4-ylphenyl)ethyl]piperidine-1-carboxylate;4-methyl-2-morpholin-4-ylbenzaldehyde

tert-butyl 4-amino-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-[2-(4-methyl-2-morpholin-4-ylphenyl)ethyl]piperidine-1-carboxylate;4-methyl-2-morpholin-4-ylbenzaldehyde (PubChem CID 162176220) has the molecular formula C47H75N5O7 and a molecular weight of 822.14 g/mol. Its IUPAC name is tert-butyl 4-amino-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-[2-(4-methyl-2-morpholin-4-ylphenyl)ethyl]piperidine-1-carboxylate;4-methyl-2-morpholin-4-ylbenzaldehyde.

Molecular Properties

Compound Nametert-butyl 4-amino-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-[2-(4-methyl-2-morpholin-4-ylphenyl)ethyl]piperidine-1-carboxylate;4-methyl-2-morpholin-4-ylbenzaldehyde
PubChem CID162176220
Molecular FormulaC47H75N5O7
Molecular Weight822.14 g/mol
Exact Mass821.57
IUPAC Nametert-butyl 4-amino-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-[2-(4-methyl-2-morpholin-4-ylphenyl)ethyl]piperidine-1-carboxylate;4-methyl-2-morpholin-4-ylbenzaldehyde
SMILESCC1(N)CCN(C(=O)OC(C)(C)C)CC1.Cc1ccc(C=O)c(N2CCOCC2)c1.Cc1ccc(CCC2(C)CCN(C(=O)OC(C)(C)C)CC2)c(N2CCOCC2)c1
InChIInChI=1S/C24H38N2O3.C12H15NO2.C11H22N2O2/c1-19-6-7-20(21(18-19)25-14-16-28-17-15-25)8-9-24(5)10-12-26(13-11-24)22(27)29-23(2,3)4;1-10-2-3-11(9-14)12(8-10)13-4-6-15-7-5-13;1-10(2,3)15-9(14)13-7-5-11(4,12)6-8-13/h6-7,18H,8-17H2,1-5H3;2-3,8-9H,4-7H2,1H3;5-8,12H2,1-4H3
InChIKeyZOKXSWNMPIWCRK-UHFFFAOYSA-N
XLogP8.18
TPSA127.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.14
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl 4-amino-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-[2-(4-methyl-2-morpholin-4-ylphenyl)ethyl]piperidine-1-carboxylate;4-methyl-2-morpholin-4-ylbenzaldehyde with MolForge

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Related Compounds

tert-butyl 4-(2-aminoethyl)-4-methylpiperidine-1-carboxylate
CID 66660873
tert-butyl 4-[[2-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-4-methylbenzaldehyde
CID 158172946
4-(4-methyl-2-morpholin-4-ylphenyl)butanoic acid
CID 117108460
tert-butyl 4-(2-methyl-3-morpholin-4-ylphenyl)piperazine-1-carboxylate
CID 24824159
tert-butyl 4-methyl-4-propylpiperidine-1-carboxylate
CID 145107910
(4-methyl-2-morpholin-4-ylphenyl)methanamine
CID 62308441
4-(4-methyl-2-morpholin-4-ylphenyl)butan-1-amine
CID 117115698
tert-butyl 4-(2-formyloxyethyl)-4-methylpiperidine-1-carboxylate
CID 166935935
tert-butyl 6-methyl-2-oxo-1-propan-2-ylspiro[indole-3,4'-piperidine]-1'-carboxylate
CID 59655954
1-bromo-3-methylbenzene;tert-butyl morpholine-4-carboxylate
CID 171499341
tert-butyl 4-methyl-4-[(4-methylphenyl)methoxy]piperidine-1-carboxylate
CID 103915896
tert-butyl 4-[4-formyl-3-(hydroxymethyl)phenyl]piperazine-1-carboxylate
CID 170728639

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-[2-(4-methyl-2-morpholin-4-ylphenyl)ethyl]piperidine-1-carboxylate;4-methyl-2-morpholin-4-ylbenzaldehyde?
The IUPAC name of tert-butyl 4-amino-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-[2-(4-methyl-2-morpholin-4-ylphenyl)ethyl]piperidine-1-carboxylate;4-methyl-2-morpholin-4-ylbenzaldehyde (CID 162176220) is tert-butyl 4-amino-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-[2-(4-methyl-2-morpholin-4-ylphenyl)ethyl]piperidine-1-carboxylate;4-methyl-2-morpholin-4-ylbenzaldehyde.
What is the SMILES notation for tert-butyl 4-amino-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-[2-(4-methyl-2-morpholin-4-ylphenyl)ethyl]piperidine-1-carboxylate;4-methyl-2-morpholin-4-ylbenzaldehyde?
The canonical SMILES for tert-butyl 4-amino-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-[2-(4-methyl-2-morpholin-4-ylphenyl)ethyl]piperidine-1-carboxylate;4-methyl-2-morpholin-4-ylbenzaldehyde is CC1(N)CCN(C(=O)OC(C)(C)C)CC1.Cc1ccc(C=O)c(N2CCOCC2)c1.Cc1ccc(CCC2(C)CCN(C(=O)OC(C)(C)C)CC2)c(N2CCOCC2)c1.
What is the InChIKey of tert-butyl 4-amino-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-[2-(4-methyl-2-morpholin-4-ylphenyl)ethyl]piperidine-1-carboxylate;4-methyl-2-morpholin-4-ylbenzaldehyde?
The InChIKey is ZOKXSWNMPIWCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2O3.C12H15NO2.C11H22N2O2/c1-19-6-7-20(21(18-19)25-14-16-28-17-15-25)8-9-24(5)10-12-26(13-11-24)22(27)29-23(2,3)4;1-10-2-3-11(9-14)12(8-10)13-4-6-15-7-5-13;1-10(2,3)15-9(14)13-7-5-11(4,12)6-8-13/h6-7,18H,8-17H2,1-5H3;2-3,8-9H,4-7H2,1H3;5-8,12H2,1-4H3.
What are the key properties of tert-butyl 4-amino-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-[2-(4-methyl-2-morpholin-4-ylphenyl)ethyl]piperidine-1-carboxylate;4-methyl-2-morpholin-4-ylbenzaldehyde?
tert-butyl 4-amino-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-[2-(4-methyl-2-morpholin-4-ylphenyl)ethyl]piperidine-1-carboxylate;4-methyl-2-morpholin-4-ylbenzaldehyde has a molecular weight of 822.14 g/mol, XLogP of 8.18, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-amino-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-[2-(4-methyl-2-morpholin-4-ylphenyl)ethyl]piperidine-1-carboxylate;4-methyl-2-morpholin-4-ylbenzaldehyde is sourced from PubChem (CID 162176220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).