tert-butyl (3R)-3-[2-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl]piperidine-1-carboxylate

C24H39N3O3 — CID 99788115

IUPACtert-butyl (3R)-3-[2-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](CCN2CCN(CCOc3ccccc3)CC2)C1
InChIInChI=1S/C24H39N3O3/c1-24(2,3)30-23(28)27-12-7-8-21(20-27)11-13-25-14-16-26(17-15-25)18-19-29-22-9-5-4-6-10-22/h4-6,9-10,21H,7-8,11-20H2,1-3H3/t21-/m1/s1
InChIKeyTZHHDYLYCHYHPN-OAQYLSRUSA-N
MW417.59 g/mol
LogP3.72
Rot. Bonds7

About tert-butyl (3R)-3-[2-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl]piperidine-1-carboxylate

tert-butyl (3R)-3-[2-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl]piperidine-1-carboxylate (PubChem CID 99788115) has the molecular formula C24H39N3O3 and a molecular weight of 417.59 g/mol. Its IUPAC name is tert-butyl (3R)-3-[2-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[2-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl]piperidine-1-carboxylate
PubChem CID99788115
Molecular FormulaC24H39N3O3
Molecular Weight417.59 g/mol
Exact Mass417.30
IUPAC Nametert-butyl (3R)-3-[2-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](CCN2CCN(CCOc3ccccc3)CC2)C1
InChIInChI=1S/C24H39N3O3/c1-24(2,3)30-23(28)27-12-7-8-21(20-27)11-13-25-14-16-26(17-15-25)18-19-29-22-9-5-4-6-10-22/h4-6,9-10,21H,7-8,11-20H2,1-3H3/t21-/m1/s1
InChIKeyTZHHDYLYCHYHPN-OAQYLSRUSA-N
XLogP3.72
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.59
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3R)-3-[2-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl]piperidine-1-carboxylate with MolForge

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Related Compounds

(4-Methoxyphenyl) 4-(4-methylpiperidin-1-yl)piperidine-1-carboxylate
CID 146666947
4-(3-Phenyl-propyl)-piperazine-1-carboxylic acid 2-(4-ethoxy-phenyl)-ethyl ester
CID 11047568
1-(4-Cyclohex-3-enylmethyl-piperazin-1-yl)-2-phenoxy-ethanone
CID 17366285
N-tert-butyloxycarbonyl4-(p-fluorophenoxymethyl)piperidine
CID 15512457
Phenyl 2-(2-methylpropyl)-2,9-diazaspiro[5.5]undecane-9-carboxylate
CID 3232807
N-methyl-1-[3-(4-morpholinyl)propyl]-6-oxo-N-(2-phenoxyethyl)-3-piperidinecarboxamide
CID 24790200
1-[4-(3,5-Dimethylpiperidin-1-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone
CID 2910784
Tert-butyl 3-[(4-fluorophenoxy)methyl]piperidine-1-carboxylate
CID 67154710
US9994525, Example 6
CID 86298782
US9994525, Example 1
CID 86299781
2-(2-Methylpiperidin-1-yl)ethyl ethyl(1-phenoxypropan-2-yl)carbamate--hydrogen chloride (1/1)
CID 58465
Phenyl 9-(2-methylpropyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 3233826

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[2-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[2-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl]piperidine-1-carboxylate (CID 99788115) is tert-butyl (3R)-3-[2-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[2-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[2-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](CCN2CCN(CCOc3ccccc3)CC2)C1.
What is the InChIKey of tert-butyl (3R)-3-[2-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl]piperidine-1-carboxylate?
The InChIKey is TZHHDYLYCHYHPN-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H39N3O3/c1-24(2,3)30-23(28)27-12-7-8-21(20-27)11-13-25-14-16-26(17-15-25)18-19-29-22-9-5-4-6-10-22/h4-6,9-10,21H,7-8,11-20H2,1-3H3/t21-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[2-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[2-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 417.59 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[2-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 99788115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).