tert-butyl 4-[4-[2-(butylsulfonylamino)-3-propanoyloxyphenoxy]butyl]piperidine-1-carboxylate

C27H44N2O7S — CID 70101524

IUPACtert-butyl 4-[4-[2-(butylsulfonylamino)-3-propanoyloxyphenoxy]butyl]piperidine-1-carboxylate
SMILESCCCCS(=O)(=O)Nc1c(OCCCCC2CCN(C(=O)OC(C)(C)C)CC2)cccc1OC(=O)CC
InChIInChI=1S/C27H44N2O7S/c1-6-8-20-37(32,33)28-25-22(13-11-14-23(25)35-24(30)7-2)34-19-10-9-12-21-15-17-29(18-16-21)26(31)36-27(3,4)5/h11,13-14,21,28H,6-10,12,15-20H2,1-5H3
InChIKeyPKVBHHKSLMRGAF-UHFFFAOYSA-N
MW540.72 g/mol
LogP5.74
Rot. Bonds13

About tert-butyl 4-[4-[2-(butylsulfonylamino)-3-propanoyloxyphenoxy]butyl]piperidine-1-carboxylate

tert-butyl 4-[4-[2-(butylsulfonylamino)-3-propanoyloxyphenoxy]butyl]piperidine-1-carboxylate (PubChem CID 70101524) has the molecular formula C27H44N2O7S and a molecular weight of 540.72 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-(butylsulfonylamino)-3-propanoyloxyphenoxy]butyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[2-(butylsulfonylamino)-3-propanoyloxyphenoxy]butyl]piperidine-1-carboxylate
PubChem CID70101524
Molecular FormulaC27H44N2O7S
Molecular Weight540.72 g/mol
Exact Mass540.29
IUPAC Nametert-butyl 4-[4-[2-(butylsulfonylamino)-3-propanoyloxyphenoxy]butyl]piperidine-1-carboxylate
SMILESCCCCS(=O)(=O)Nc1c(OCCCCC2CCN(C(=O)OC(C)(C)C)CC2)cccc1OC(=O)CC
InChIInChI=1S/C27H44N2O7S/c1-6-8-20-37(32,33)28-25-22(13-11-14-23(25)35-24(30)7-2)34-19-10-9-12-21-15-17-29(18-16-21)26(31)36-27(3,4)5/h11,13-14,21,28H,6-10,12,15-20H2,1-5H3
InChIKeyPKVBHHKSLMRGAF-UHFFFAOYSA-N
XLogP5.74
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.72
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(butylsulfonylamino)-3-[4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propoxy]phenyl]propanoic acid
CID 13006050
(3S)-3-(butylsulfonylamino)-4-[4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propoxy]phenyl]butanoic acid
CID 10325016
(2S)-2-(butylsulfonylamino)-5-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethoxy]phenyl]pentanoic acid
CID 54054083
tert-butyl 4-[2-[4-[[(2S)-2-(butylsulfonylamino)-3-methoxy-3-oxopropyl]carbamoyl]phenoxy]ethyl]piperidine-1-carboxylate
CID 67720883
tert-butyl 4-[4-[4-[(2S)-2-(benzylsulfonylamino)-3-methoxy-3-oxopropyl]phenoxy]butyl]piperidine-1-carboxylate
CID 10371164
tert-butyl 4-[4-[[2-[[(2S)-2-(butylsulfonylamino)-3-methoxy-3-oxopropyl]amino]-2-oxoethyl]amino]-4-oxobutyl]piperidine-1-carboxylate
CID 70297085
tert-butyl 4-[3-[(6-methyl-5-methylsulfonyl-2-pyridinyl)oxy]propyl]piperidine-1-carboxylate
CID 66983158
tert-butyl 4-(2-phenoxyethyl)piperidine-1-carboxylate
CID 58808100
tert-butyl 4-(3-benzylsulfonyloxypropyl)piperidine-1-carboxylate
CID 166066093
3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]benzoic acid
CID 57421826
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl 4-[4-[4-[2-(benzenesulfonamido)-3-methoxy-3-oxopropyl]phenoxy]butyl]piperidine-1-carboxylate
CID 70044479

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-(butylsulfonylamino)-3-propanoyloxyphenoxy]butyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[2-(butylsulfonylamino)-3-propanoyloxyphenoxy]butyl]piperidine-1-carboxylate (CID 70101524) is tert-butyl 4-[4-[2-(butylsulfonylamino)-3-propanoyloxyphenoxy]butyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[2-(butylsulfonylamino)-3-propanoyloxyphenoxy]butyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[2-(butylsulfonylamino)-3-propanoyloxyphenoxy]butyl]piperidine-1-carboxylate is CCCCS(=O)(=O)Nc1c(OCCCCC2CCN(C(=O)OC(C)(C)C)CC2)cccc1OC(=O)CC.
What is the InChIKey of tert-butyl 4-[4-[2-(butylsulfonylamino)-3-propanoyloxyphenoxy]butyl]piperidine-1-carboxylate?
The InChIKey is PKVBHHKSLMRGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N2O7S/c1-6-8-20-37(32,33)28-25-22(13-11-14-23(25)35-24(30)7-2)34-19-10-9-12-21-15-17-29(18-16-21)26(31)36-27(3,4)5/h11,13-14,21,28H,6-10,12,15-20H2,1-5H3.
What are the key properties of tert-butyl 4-[4-[2-(butylsulfonylamino)-3-propanoyloxyphenoxy]butyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[2-(butylsulfonylamino)-3-propanoyloxyphenoxy]butyl]piperidine-1-carboxylate has a molecular weight of 540.72 g/mol, XLogP of 5.74, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[2-(butylsulfonylamino)-3-propanoyloxyphenoxy]butyl]piperidine-1-carboxylate is sourced from PubChem (CID 70101524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).