tert-butyl 4-[2-[[2-(hydroperoxymethyl)thiophen-3-yl]carbamoyl]-5-pyrrolidin-1-ylphenoxy]piperidine-1-carboxylate

C26H35N3O6S — CID 89198653

IUPACtert-butyl 4-[2-[[2-(hydroperoxymethyl)thiophen-3-yl]carbamoyl]-5-pyrrolidin-1-ylphenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc(N3CCCC3)ccc2C(=O)Nc2ccsc2COO)CC1
InChIInChI=1S/C26H35N3O6S/c1-26(2,3)35-25(31)29-13-8-19(9-14-29)34-22-16-18(28-11-4-5-12-28)6-7-20(22)24(30)27-21-10-15-36-23(21)17-33-32/h6-7,10,15-16,19,32H,4-5,8-9,11-14,17H2,1-3H3,(H,27,30)
InChIKeyTXFOVNDVXCRSTC-UHFFFAOYSA-N
MW517.65 g/mol
LogP5.37
Rot. Bonds7

About tert-butyl 4-[2-[[2-(hydroperoxymethyl)thiophen-3-yl]carbamoyl]-5-pyrrolidin-1-ylphenoxy]piperidine-1-carboxylate

tert-butyl 4-[2-[[2-(hydroperoxymethyl)thiophen-3-yl]carbamoyl]-5-pyrrolidin-1-ylphenoxy]piperidine-1-carboxylate (PubChem CID 89198653) has the molecular formula C26H35N3O6S and a molecular weight of 517.65 g/mol. Its IUPAC name is tert-butyl 4-[2-[[2-(hydroperoxymethyl)thiophen-3-yl]carbamoyl]-5-pyrrolidin-1-ylphenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[2-(hydroperoxymethyl)thiophen-3-yl]carbamoyl]-5-pyrrolidin-1-ylphenoxy]piperidine-1-carboxylate
PubChem CID89198653
Molecular FormulaC26H35N3O6S
Molecular Weight517.65 g/mol
Exact Mass517.22
IUPAC Nametert-butyl 4-[2-[[2-(hydroperoxymethyl)thiophen-3-yl]carbamoyl]-5-pyrrolidin-1-ylphenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc(N3CCCC3)ccc2C(=O)Nc2ccsc2COO)CC1
InChIInChI=1S/C26H35N3O6S/c1-26(2,3)35-25(31)29-13-8-19(9-14-29)34-22-16-18(28-11-4-5-12-28)6-7-20(22)24(30)27-21-10-15-36-23(21)17-33-32/h6-7,10,15-16,19,32H,4-5,8-9,11-14,17H2,1-3H3,(H,27,30)
InChIKeyTXFOVNDVXCRSTC-UHFFFAOYSA-N
XLogP5.37
TPSA100.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.65
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze tert-butyl 4-[2-[[2-(hydroperoxymethyl)thiophen-3-yl]carbamoyl]-5-pyrrolidin-1-ylphenoxy]piperidine-1-carboxylate with MolForge

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Related Compounds

3-[[2-[(3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-4-pyrrolidin-1-ylbenzoyl]amino]thiophene-2-carboxylic acid
CID 70333629
tert-butyl 4-[2-[(5-chloro-2-formylphenyl)carbamoyl]-5-morpholin-4-ylphenoxy]piperidine-1-carboxylate
CID 89099103
methyl 5-fluoro-2-[[2-(1-methylpiperidin-4-yl)oxy-4-pyrrolidin-1-ylbenzoyl]amino]benzoate
CID 68534920
tert-butyl 4-[5-methoxy-2-[[2-[(4-methoxybenzoyl)amino]phenyl]carbamoyl]phenoxy]piperidine-1-carboxylate
CID 91306872
tert-butyl 4-(5-hydroxy-2-methoxycarbonylphenoxy)piperidine-1-carboxylate
CID 68532897
tert-butyl 4-[5-tert-butyl-2-[[4-chloro-2-(pyridin-2-ylcarbamoyl)phenyl]carbamoyl]phenoxy]piperidine-1-carboxylate
CID 68532400
2-(1-methylpiperidin-4-yl)oxy-4-pyrrolidin-1-ylbenzoic acid
CID 68532853
2-[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]oxy-4-pyrrolidin-1-ylbenzoic acid
CID 143051060
tert-butyl 4-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]-5-phenylmethoxyphenoxy]piperidine-1-carboxylate
CID 68532666
3-[[2-[1-[(2-methylpropan-2-yl)oxy]-2-(oxomethylidene)piperidin-4-yl]oxy-4-pyrrolidin-1-ylbenzoyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)pyridine-4-carboxamide
CID 87594668
tert-butyl 4-[5-tert-butyl-2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]phenoxy]piperidine-1-carboxylate
CID 68535476
tert-butyl 4-(5-ethylsulfonyl-2-methoxycarbonylphenoxy)piperidine-1-carboxylate
CID 68984474

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[2-(hydroperoxymethyl)thiophen-3-yl]carbamoyl]-5-pyrrolidin-1-ylphenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[2-(hydroperoxymethyl)thiophen-3-yl]carbamoyl]-5-pyrrolidin-1-ylphenoxy]piperidine-1-carboxylate (CID 89198653) is tert-butyl 4-[2-[[2-(hydroperoxymethyl)thiophen-3-yl]carbamoyl]-5-pyrrolidin-1-ylphenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[2-(hydroperoxymethyl)thiophen-3-yl]carbamoyl]-5-pyrrolidin-1-ylphenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[2-(hydroperoxymethyl)thiophen-3-yl]carbamoyl]-5-pyrrolidin-1-ylphenoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2cc(N3CCCC3)ccc2C(=O)Nc2ccsc2COO)CC1.
What is the InChIKey of tert-butyl 4-[2-[[2-(hydroperoxymethyl)thiophen-3-yl]carbamoyl]-5-pyrrolidin-1-ylphenoxy]piperidine-1-carboxylate?
The InChIKey is TXFOVNDVXCRSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O6S/c1-26(2,3)35-25(31)29-13-8-19(9-14-29)34-22-16-18(28-11-4-5-12-28)6-7-20(22)24(30)27-21-10-15-36-23(21)17-33-32/h6-7,10,15-16,19,32H,4-5,8-9,11-14,17H2,1-3H3,(H,27,30).
What are the key properties of tert-butyl 4-[2-[[2-(hydroperoxymethyl)thiophen-3-yl]carbamoyl]-5-pyrrolidin-1-ylphenoxy]piperidine-1-carboxylate?
tert-butyl 4-[2-[[2-(hydroperoxymethyl)thiophen-3-yl]carbamoyl]-5-pyrrolidin-1-ylphenoxy]piperidine-1-carboxylate has a molecular weight of 517.65 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[2-(hydroperoxymethyl)thiophen-3-yl]carbamoyl]-5-pyrrolidin-1-ylphenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 89198653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).