2-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-3-yl]methylamino]acetic acid

C13H24N2O5S — CID 106813775

IUPAC2-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-3-yl]methylamino]acetic acid
SMILESO=C(O)CNCC1CCCN(S(=O)(=O)CC2CCCO2)C1
InChIInChI=1S/C13H24N2O5S/c16-13(17)8-14-7-11-3-1-5-15(9-11)21(18,19)10-12-4-2-6-20-12/h11-12,14H,1-10H2,(H,16,17)
InChIKeyLMSZWVONELDOTE-UHFFFAOYSA-N
MW320.41 g/mol
LogP-0.12
Rot. Bonds7

About 2-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-3-yl]methylamino]acetic acid

2-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-3-yl]methylamino]acetic acid (PubChem CID 106813775) has the molecular formula C13H24N2O5S and a molecular weight of 320.41 g/mol. Its IUPAC name is 2-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-3-yl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-3-yl]methylamino]acetic acid
PubChem CID106813775
Molecular FormulaC13H24N2O5S
Molecular Weight320.41 g/mol
Exact Mass320.14
IUPAC Name2-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-3-yl]methylamino]acetic acid
SMILESO=C(O)CNCC1CCCN(S(=O)(=O)CC2CCCO2)C1
InChIInChI=1S/C13H24N2O5S/c16-13(17)8-14-7-11-3-1-5-15(9-11)21(18,19)10-12-4-2-6-20-12/h11-12,14H,1-10H2,(H,16,17)
InChIKeyLMSZWVONELDOTE-UHFFFAOYSA-N
XLogP-0.12
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-Methyl-3-[(3-methyl-1-propan-2-ylsulfonylpiperidin-4-yl)amino]oxolan-2-one
CID 72121943
2-methoxy-N-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-3-yl]methyl]ethanamine
CID 63879983
(3S,5R)-5-methyl-3-[[(3S,4R)-3-methyl-1-propan-2-ylsulfonylpiperidin-4-yl]amino]oxolan-2-one
CID 95780654
2-[[1-(Carboxymethylsulfonyl)piperidin-3-yl]methylamino]acetic acid
CID 106813717
2-[[1-(2-Methoxy-2-oxoethyl)sulfonylpiperidin-3-yl]methylamino]acetic acid
CID 106813726
2-[[1-(2-Ethoxyethylsulfonyl)piperidin-3-yl]methylamino]acetic acid
CID 106813727
2-[[1-(2-Methylpropylsulfonyl)piperidin-3-yl]methylamino]acetic acid
CID 106813729
2-[[1-(1-Methoxy-1-oxopropan-2-yl)sulfonylpiperidin-3-yl]methylamino]acetic acid
CID 106813733
2-[(1-Cyclopentylsulfonylpiperidin-3-yl)methylamino]acetic acid
CID 106813742
2-[(1-Propylsulfonylpiperidin-3-yl)methylamino]acetic acid
CID 106813745
2-[[1-(2-Ethoxy-2-oxoethyl)sulfonylpiperidin-3-yl]methylamino]acetic acid
CID 106813747
2-[[1-(3-Methoxy-3-oxopropyl)sulfonylpiperidin-3-yl]methylamino]acetic acid
CID 106813748

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-3-yl]methylamino]acetic acid?
The IUPAC name of 2-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-3-yl]methylamino]acetic acid (CID 106813775) is 2-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-3-yl]methylamino]acetic acid.
What is the SMILES notation for 2-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-3-yl]methylamino]acetic acid?
The canonical SMILES for 2-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-3-yl]methylamino]acetic acid is O=C(O)CNCC1CCCN(S(=O)(=O)CC2CCCO2)C1.
What is the InChIKey of 2-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-3-yl]methylamino]acetic acid?
The InChIKey is LMSZWVONELDOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O5S/c16-13(17)8-14-7-11-3-1-5-15(9-11)21(18,19)10-12-4-2-6-20-12/h11-12,14H,1-10H2,(H,16,17).
What are the key properties of 2-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-3-yl]methylamino]acetic acid?
2-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-3-yl]methylamino]acetic acid has a molecular weight of 320.41 g/mol, XLogP of -0.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-3-yl]methylamino]acetic acid is sourced from PubChem (CID 106813775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).