tert-butyl 4-[2-[3-[(3R)-3-formyloxypiperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate

C25H37N3O6 — CID 166510633

IUPACtert-butyl 4-[2-[3-[(3R)-3-formyloxypiperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)C(C)(C)Oc2cccc(N3CCC[C@@H](OC=O)C3)c2)CC1
InChIInChI=1S/C25H37N3O6/c1-24(2,3)34-23(31)27-14-12-26(13-15-27)22(30)25(4,5)33-20-9-6-8-19(16-20)28-11-7-10-21(17-28)32-18-29/h6,8-9,16,18,21H,7,10-15,17H2,1-5H3/t21-/m1/s1
InChIKeyNQFXDJUMHMHQQW-OAQYLSRUSA-N
MW475.59 g/mol
LogP3.07
Rot. Bonds6

About tert-butyl 4-[2-[3-[(3R)-3-formyloxypiperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate

tert-butyl 4-[2-[3-[(3R)-3-formyloxypiperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate (PubChem CID 166510633) has the molecular formula C25H37N3O6 and a molecular weight of 475.59 g/mol. Its IUPAC name is tert-butyl 4-[2-[3-[(3R)-3-formyloxypiperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[3-[(3R)-3-formyloxypiperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate
PubChem CID166510633
Molecular FormulaC25H37N3O6
Molecular Weight475.59 g/mol
Exact Mass475.27
IUPAC Nametert-butyl 4-[2-[3-[(3R)-3-formyloxypiperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)C(C)(C)Oc2cccc(N3CCC[C@@H](OC=O)C3)c2)CC1
InChIInChI=1S/C25H37N3O6/c1-24(2,3)34-23(31)27-14-12-26(13-15-27)22(30)25(4,5)33-20-9-6-8-19(16-20)28-11-7-10-21(17-28)32-18-29/h6,8-9,16,18,21H,7,10-15,17H2,1-5H3/t21-/m1/s1
InChIKeyNQFXDJUMHMHQQW-OAQYLSRUSA-N
XLogP3.07
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[2-[3-[(3R)-3-formyloxypiperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-[3-[(3R)-3-acetylpiperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate
CID 167555626
tert-butyl 4-[2-[3-[(3S)-3-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate
CID 156710360
tert-butyl 4-[2-[3-[(3R)-3-[[4-bromo-2-(trifluoromethyl)phenyl]methyl-cyclopropylcarbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate
CID 175825383
tert-butyl 4-[2-[3-[(3R)-3-[[4-bromo-3-(trifluoromethyl)phenyl]methyl-cyclopropylcarbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate
CID 156710377
tert-butyl 4-[2-[3-[(3R)-3-[cyclopropyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]carbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate
CID 172772338
tert-butyl 4-[2-[3-[(3R)-3-[cyclopropyl-[[4-(1H-pyrazol-4-yl)-3-(trifluoromethyl)phenyl]methyl]carbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate
CID 156710270
tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate
CID 163229877
tert-butyl 4-(3-formylphenyl)piperazine-1-carboxylate
CID 53402759
tert-butyl 4-[2-[3-[(3R)-3-[cyclopropyl-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-4-(1H-pyrazol-4-yl)phenyl]methyl]carbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate
CID 156710389
tert-butyl 4-[2-[5-[(3R)-3-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidin-1-yl]-2-fluorophenoxy]-2-methylpropanoyl]piperazine-1-carboxylate
CID 156710314
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
2-(4-fluorophenoxy)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 38574818

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[3-[(3R)-3-formyloxypiperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[3-[(3R)-3-formyloxypiperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate (CID 166510633) is tert-butyl 4-[2-[3-[(3R)-3-formyloxypiperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[3-[(3R)-3-formyloxypiperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[3-[(3R)-3-formyloxypiperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)C(C)(C)Oc2cccc(N3CCC[C@@H](OC=O)C3)c2)CC1.
What is the InChIKey of tert-butyl 4-[2-[3-[(3R)-3-formyloxypiperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate?
The InChIKey is NQFXDJUMHMHQQW-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H37N3O6/c1-24(2,3)34-23(31)27-14-12-26(13-15-27)22(30)25(4,5)33-20-9-6-8-19(16-20)28-11-7-10-21(17-28)32-18-29/h6,8-9,16,18,21H,7,10-15,17H2,1-5H3/t21-/m1/s1.
What are the key properties of tert-butyl 4-[2-[3-[(3R)-3-formyloxypiperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[3-[(3R)-3-formyloxypiperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate has a molecular weight of 475.59 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[3-[(3R)-3-formyloxypiperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 166510633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).