[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methanesulfinic acid

C11H22N2O4S — CID 174605400

IUPAC[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methanesulfinic acid
SMILESCC(C)(C)OC(=O)NC1CCN(CS(=O)O)CC1
InChIInChI=1S/C11H22N2O4S/c1-11(2,3)17-10(14)12-9-4-6-13(7-5-9)8-18(15)16/h9H,4-8H2,1-3H3,(H,12,14)(H,15,16)
InChIKeyVEKIRJRZERRGFR-UHFFFAOYSA-N
MW278.37 g/mol
LogP1.15
Rot. Bonds3

About [4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methanesulfinic acid

[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methanesulfinic acid (PubChem CID 174605400) has the molecular formula C11H22N2O4S and a molecular weight of 278.37 g/mol. Its IUPAC name is [4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methanesulfinic acid.

Molecular Properties

Compound Name[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methanesulfinic acid
PubChem CID174605400
Molecular FormulaC11H22N2O4S
Molecular Weight278.37 g/mol
Exact Mass278.13
IUPAC Name[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methanesulfinic acid
SMILESCC(C)(C)OC(=O)NC1CCN(CS(=O)O)CC1
InChIInChI=1S/C11H22N2O4S/c1-11(2,3)17-10(14)12-9-4-6-13(7-5-9)8-18(15)16/h9H,4-8H2,1-3H3,(H,12,14)(H,15,16)
InChIKeyVEKIRJRZERRGFR-UHFFFAOYSA-N
XLogP1.15
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-sulfinic acid
CID 19706124
tert-butyl N-[1-(oxiran-2-ylmethyl)piperidin-4-yl]carbamate
CID 87133691
tert-butyl N-[1-(cyclopropylmethyl)piperidin-4-yl]carbamate
CID 53255882
tert-butyl N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamate
CID 22562166
tert-butyl N-[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]carbamate
CID 86330277
tert-butyl N-[1-(thiiran-2-ylmethyl)piperidin-4-yl]carbamate
CID 86662008
tert-butyl N-(1-methylpiperidin-4-yl)carbamate;ethane
CID 142994161
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethylcarbamic acid
CID 90951819
tert-butyl N-[1-(2-ethylsulfanylethyl)piperidin-4-yl]carbamate
CID 69118169
tert-butyl N-[(3R)-1-propylpyrrolidin-3-yl]carbamate
CID 59535746
tert-butyl N-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]carbamate
CID 66565985
4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
CID 18784768

Frequently Asked Questions

What is the IUPAC name of [4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methanesulfinic acid?
The IUPAC name of [4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methanesulfinic acid (CID 174605400) is [4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methanesulfinic acid.
What is the SMILES notation for [4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methanesulfinic acid?
The canonical SMILES for [4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methanesulfinic acid is CC(C)(C)OC(=O)NC1CCN(CS(=O)O)CC1.
What is the InChIKey of [4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methanesulfinic acid?
The InChIKey is VEKIRJRZERRGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4S/c1-11(2,3)17-10(14)12-9-4-6-13(7-5-9)8-18(15)16/h9H,4-8H2,1-3H3,(H,12,14)(H,15,16).
What are the key properties of [4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methanesulfinic acid?
[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methanesulfinic acid has a molecular weight of 278.37 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methanesulfinic acid is sourced from PubChem (CID 174605400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).