tert-butyl 4-[3-amino-4-(3-methylpiperidin-1-yl)phenyl]piperidine-1-carboxylate

C22H35N3O2 — CID 169488617

IUPACtert-butyl 4-[3-amino-4-(3-methylpiperidin-1-yl)phenyl]piperidine-1-carboxylate
SMILESCC1CCCN(c2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc2N)C1
InChIInChI=1S/C22H35N3O2/c1-16-6-5-11-25(15-16)20-8-7-18(14-19(20)23)17-9-12-24(13-10-17)21(26)27-22(2,3)4/h7-8,14,16-17H,5-6,9-13,15,23H2,1-4H3
InChIKeyVHNASWRVIRFHDM-UHFFFAOYSA-N
MW373.54 g/mol
LogP4.62
Rot. Bonds2

About tert-butyl 4-[3-amino-4-(3-methylpiperidin-1-yl)phenyl]piperidine-1-carboxylate

tert-butyl 4-[3-amino-4-(3-methylpiperidin-1-yl)phenyl]piperidine-1-carboxylate (PubChem CID 169488617) has the molecular formula C22H35N3O2 and a molecular weight of 373.54 g/mol. Its IUPAC name is tert-butyl 4-[3-amino-4-(3-methylpiperidin-1-yl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-amino-4-(3-methylpiperidin-1-yl)phenyl]piperidine-1-carboxylate
PubChem CID169488617
Molecular FormulaC22H35N3O2
Molecular Weight373.54 g/mol
Exact Mass373.27
IUPAC Nametert-butyl 4-[3-amino-4-(3-methylpiperidin-1-yl)phenyl]piperidine-1-carboxylate
SMILESCC1CCCN(c2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc2N)C1
InChIInChI=1S/C22H35N3O2/c1-16-6-5-11-25(15-16)20-8-7-18(14-19(20)23)17-9-12-24(13-10-17)21(26)27-22(2,3)4/h7-8,14,16-17H,5-6,9-13,15,23H2,1-4H3
InChIKeyVHNASWRVIRFHDM-UHFFFAOYSA-N
XLogP4.62
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[3-amino-4-(3,3-difluoropiperidin-1-yl)phenyl]piperidine-1-carboxylate
CID 169488619
tert-butyl 4-[4-amino-3-(methylamino)phenyl]piperidine-1-carboxylate
CID 156507897
tert-butyl 4-(4-amino-3-propan-2-yloxyphenyl)piperidine-1-carboxylate;methane
CID 145172719
tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;ethane
CID 144686665
tert-butyl 4-[4-amino-3-(cyclohepten-1-yl)phenyl]piperidine-1-carboxylate
CID 58694589
tert-butyl 4-(4-formyl-3-methylphenyl)piperidine-1-carboxylate
CID 130199926
2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 134159389
tert-butyl 4-(3-fluoro-4-hydroxyphenyl)piperidine-1-carboxylate
CID 135194075
ethyl 3-amino-4-[(3R)-3-methylpiperidin-1-yl]benzoate
CID 86319022
tert-butyl 4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate
CID 69229226
tert-butyl 3-(4-tert-butylphenyl)pyrrolidine-1-carboxylate
CID 169495150
tert-butyl 4-(2-amino-1-cyclohexylindol-6-yl)piperidine-1-carboxylate
CID 139447760

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-amino-4-(3-methylpiperidin-1-yl)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-amino-4-(3-methylpiperidin-1-yl)phenyl]piperidine-1-carboxylate (CID 169488617) is tert-butyl 4-[3-amino-4-(3-methylpiperidin-1-yl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-amino-4-(3-methylpiperidin-1-yl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-amino-4-(3-methylpiperidin-1-yl)phenyl]piperidine-1-carboxylate is CC1CCCN(c2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc2N)C1.
What is the InChIKey of tert-butyl 4-[3-amino-4-(3-methylpiperidin-1-yl)phenyl]piperidine-1-carboxylate?
The InChIKey is VHNASWRVIRFHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O2/c1-16-6-5-11-25(15-16)20-8-7-18(14-19(20)23)17-9-12-24(13-10-17)21(26)27-22(2,3)4/h7-8,14,16-17H,5-6,9-13,15,23H2,1-4H3.
What are the key properties of tert-butyl 4-[3-amino-4-(3-methylpiperidin-1-yl)phenyl]piperidine-1-carboxylate?
tert-butyl 4-[3-amino-4-(3-methylpiperidin-1-yl)phenyl]piperidine-1-carboxylate has a molecular weight of 373.54 g/mol, XLogP of 4.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-amino-4-(3-methylpiperidin-1-yl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 169488617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).