tert-butyl 4-[6-[(3-aminophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylate

C22H29N3O3 — CID 67083057

IUPACtert-butyl 4-[6-[(3-aminophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(COc3cccc(N)c3)nc2)CC1
InChIInChI=1S/C22H29N3O3/c1-22(2,3)28-21(26)25-11-9-16(10-12-25)17-7-8-19(24-14-17)15-27-20-6-4-5-18(23)13-20/h4-8,13-14,16H,9-12,15,23H2,1-3H3
InChIKeyKYKQXTBQNHFOFN-UHFFFAOYSA-N
MW383.49 g/mol
LogP4.36
Rot. Bonds4

About tert-butyl 4-[6-[(3-aminophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylate

tert-butyl 4-[6-[(3-aminophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylate (PubChem CID 67083057) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is tert-butyl 4-[6-[(3-aminophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[(3-aminophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylate
PubChem CID67083057
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Nametert-butyl 4-[6-[(3-aminophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(COc3cccc(N)c3)nc2)CC1
InChIInChI=1S/C22H29N3O3/c1-22(2,3)28-21(26)25-11-9-16(10-12-25)17-7-8-19(24-14-17)15-27-20-6-4-5-18(23)13-20/h4-8,13-14,16H,9-12,15,23H2,1-3H3
InChIKeyKYKQXTBQNHFOFN-UHFFFAOYSA-N
XLogP4.36
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[2-(3-aminophenoxy)acetyl]piperazine-1-carboxylate
CID 58795972
tert-butyl 4-[3-[(4-methylsulfanylphenyl)methoxy]phenyl]piperidine-1-carboxylate
CID 143927612
tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;ethane
CID 144686665
tert-butyl 4-[6-[[2-chloro-4-(tetrazol-1-yl)phenoxy]methyl]-3-pyridinyl]piperidine-1-carboxylate
CID 44820321
4-[6-[(3-nitrophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylic acid
CID 67083149
tert-butyl 4-[6-[2-(4-methylsulfonylphenyl)ethyl]-3-pyridinyl]piperidine-1-carboxylate
CID 123559658
tert-butyl 4-quinolin-3-ylpiperidine-1-carboxylate
CID 102136032
tert-butyl 4-[3-amino-5-(2,2,2-trifluoroethoxy)phenyl]piperidine-1-carboxylate
CID 170459041
tert-butyl 4-[(3-hydroxyphenoxy)methyl]piperidine-1-carboxylate
CID 59526855
tert-butyl 4-[4-[(3-ethoxyphenyl)carbamoylamino]phenyl]piperidine-1-carboxylate
CID 69452252
tert-butyl 4-(3-amino-5-propan-2-yloxyphenyl)piperidine-1-carboxylate
CID 170459039
tert-butyl (3S)-3-[(5-amino-2-pyridinyl)methylamino]pyrrolidine-1-carboxylate
CID 66738148

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[(3-aminophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[(3-aminophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylate (CID 67083057) is tert-butyl 4-[6-[(3-aminophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[(3-aminophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[(3-aminophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(COc3cccc(N)c3)nc2)CC1.
What is the InChIKey of tert-butyl 4-[6-[(3-aminophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylate?
The InChIKey is KYKQXTBQNHFOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-22(2,3)28-21(26)25-11-9-16(10-12-25)17-7-8-19(24-14-17)15-27-20-6-4-5-18(23)13-20/h4-8,13-14,16H,9-12,15,23H2,1-3H3.
What are the key properties of tert-butyl 4-[6-[(3-aminophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylate?
tert-butyl 4-[6-[(3-aminophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylate has a molecular weight of 383.49 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[(3-aminophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 67083057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).