3-methyl-1-(oxolan-2-ylmethylsulfonyl)piperidine-3-carboxylic acid

C12H21NO5S — CID 63247201

IUPAC3-methyl-1-(oxolan-2-ylmethylsulfonyl)piperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(S(=O)(=O)CC2CCCO2)C1
InChIInChI=1S/C12H21NO5S/c1-12(11(14)15)5-3-6-13(9-12)19(16,17)8-10-4-2-7-18-10/h10H,2-9H2,1H3,(H,14,15)
InChIKeyHWCPFXWCPJSTKX-UHFFFAOYSA-N
MW291.37 g/mol
LogP0.68
Rot. Bonds4

About 3-methyl-1-(oxolan-2-ylmethylsulfonyl)piperidine-3-carboxylic acid

3-methyl-1-(oxolan-2-ylmethylsulfonyl)piperidine-3-carboxylic acid (PubChem CID 63247201) has the molecular formula C12H21NO5S and a molecular weight of 291.37 g/mol. Its IUPAC name is 3-methyl-1-(oxolan-2-ylmethylsulfonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(oxolan-2-ylmethylsulfonyl)piperidine-3-carboxylic acid
PubChem CID63247201
Molecular FormulaC12H21NO5S
Molecular Weight291.37 g/mol
Exact Mass291.11
IUPAC Name3-methyl-1-(oxolan-2-ylmethylsulfonyl)piperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(S(=O)(=O)CC2CCCO2)C1
InChIInChI=1S/C12H21NO5S/c1-12(11(14)15)5-3-6-13(9-12)19(16,17)8-10-4-2-7-18-10/h10H,2-9H2,1H3,(H,14,15)
InChIKeyHWCPFXWCPJSTKX-UHFFFAOYSA-N
XLogP0.68
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(cyclopropylmethylsulfonyl)-3-methylpiperidine-3-carboxylic acid
CID 64987808
2-methyl-1-(oxolan-2-ylmethylsulfonyl)piperidine-2-carboxylic acid
CID 104595573
1-(2-methoxyethylsulfonyl)-3-methylpiperidine-3-carboxylic acid
CID 63136135
(3S)-3-methyl-1-[2-[(2R)-oxolan-2-yl]acetyl]pyrrolidine-3-carboxylic acid
CID 124512423
2-[1-(oxolan-2-ylmethylsulfonyl)azetidin-3-yl]acetic acid
CID 64617242
1-(oxolan-2-ylmethylsulfonyl)pyrrolidin-3-ol
CID 63247301
2-[1-(oxolan-2-ylmethylsulfonyl)piperidin-4-yl]oxyacetic acid
CID 63877001
3-methyl-1-[2-(oxolan-2-ylmethoxy)propanoyl]pyrrolidine-3-carboxylic acid
CID 119257371
3-methyl-1-propan-2-ylsulfonylpiperidine-3-carboxylic acid
CID 63135913
3-bromo-1-(oxolan-2-ylmethylsulfonyl)piperidine
CID 80677029
2-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-3-yl]methylamino]acetic acid
CID 106813775
6-(bromomethyl)-2,2-dimethyl-4-(oxolan-2-ylmethylsulfonyl)morpholine
CID 114781881

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(oxolan-2-ylmethylsulfonyl)piperidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-(oxolan-2-ylmethylsulfonyl)piperidine-3-carboxylic acid (CID 63247201) is 3-methyl-1-(oxolan-2-ylmethylsulfonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(oxolan-2-ylmethylsulfonyl)piperidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-(oxolan-2-ylmethylsulfonyl)piperidine-3-carboxylic acid is CC1(C(=O)O)CCCN(S(=O)(=O)CC2CCCO2)C1.
What is the InChIKey of 3-methyl-1-(oxolan-2-ylmethylsulfonyl)piperidine-3-carboxylic acid?
The InChIKey is HWCPFXWCPJSTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5S/c1-12(11(14)15)5-3-6-13(9-12)19(16,17)8-10-4-2-7-18-10/h10H,2-9H2,1H3,(H,14,15).
What are the key properties of 3-methyl-1-(oxolan-2-ylmethylsulfonyl)piperidine-3-carboxylic acid?
3-methyl-1-(oxolan-2-ylmethylsulfonyl)piperidine-3-carboxylic acid has a molecular weight of 291.37 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(oxolan-2-ylmethylsulfonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 63247201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).