4-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]sulfonylbutanoic acid

C13H26N2O4S — CID 63241611

IUPAC4-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]sulfonylbutanoic acid
SMILESCC(C)NCC1CCCN(S(=O)(=O)CCCC(=O)O)C1
InChIInChI=1S/C13H26N2O4S/c1-11(2)14-9-12-5-3-7-15(10-12)20(18,19)8-4-6-13(16)17/h11-12,14H,3-10H2,1-2H3,(H,16,17)
InChIKeyTZCPZJLCYACQGY-UHFFFAOYSA-N
MW306.43 g/mol
LogP0.89
Rot. Bonds8

About 4-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]sulfonylbutanoic acid

4-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]sulfonylbutanoic acid (PubChem CID 63241611) has the molecular formula C13H26N2O4S and a molecular weight of 306.43 g/mol. Its IUPAC name is 4-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]sulfonylbutanoic acid.

Molecular Properties

Compound Name4-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]sulfonylbutanoic acid
PubChem CID63241611
Molecular FormulaC13H26N2O4S
Molecular Weight306.43 g/mol
Exact Mass306.16
IUPAC Name4-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]sulfonylbutanoic acid
SMILESCC(C)NCC1CCCN(S(=O)(=O)CCCC(=O)O)C1
InChIInChI=1S/C13H26N2O4S/c1-11(2)14-9-12-5-3-7-15(10-12)20(18,19)8-4-6-13(16)17/h11-12,14H,3-10H2,1-2H3,(H,16,17)
InChIKeyTZCPZJLCYACQGY-UHFFFAOYSA-N
XLogP0.89
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-hydroxypiperidin-1-yl)sulfonylbutanoic acid
CID 43503064
2-[[1-(2-propan-2-yloxyethylsulfonyl)piperidin-3-yl]methylamino]acetic acid
CID 106813767
3-[3-(methoxymethyl)piperidin-1-yl]sulfonylpropanoic acid
CID 106586181
3-[1-(3,3-dimethylbutylsulfonyl)piperidin-3-yl]propanoic acid
CID 104937121
2-[(1-methylsulfonylpiperidin-3-yl)methylamino]propanoic acid
CID 79609766
(2S)-2-[(1-methylsulfonylpiperidin-3-yl)methylamino]propanoic acid
CID 83194002
2-[[1-(2-ethoxyethylsulfonyl)piperidin-3-yl]methylamino]acetic acid
CID 106813727
3-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylpropanoic acid
CID 63264239
N-[[(3R)-1-butylsulfonylpiperidin-3-yl]methyl]-2,2-dimethylpropanamide
CID 95331028
4-methyl-6-[(1-methylsulfonylpiperidin-3-yl)methylamino]hexanoic acid
CID 79610716
4-(3-ethoxycarbonylpiperidin-1-yl)sulfonylbutanoic acid
CID 43104083
1-(1-butylsulfonylpiperidin-3-yl)-N-methylmethanamine;hydrochloride
CID 119960991

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]sulfonylbutanoic acid?
The IUPAC name of 4-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]sulfonylbutanoic acid (CID 63241611) is 4-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]sulfonylbutanoic acid.
What is the SMILES notation for 4-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]sulfonylbutanoic acid?
The canonical SMILES for 4-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]sulfonylbutanoic acid is CC(C)NCC1CCCN(S(=O)(=O)CCCC(=O)O)C1.
What is the InChIKey of 4-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]sulfonylbutanoic acid?
The InChIKey is TZCPZJLCYACQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O4S/c1-11(2)14-9-12-5-3-7-15(10-12)20(18,19)8-4-6-13(16)17/h11-12,14H,3-10H2,1-2H3,(H,16,17).
What are the key properties of 4-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]sulfonylbutanoic acid?
4-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]sulfonylbutanoic acid has a molecular weight of 306.43 g/mol, XLogP of 0.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]sulfonylbutanoic acid is sourced from PubChem (CID 63241611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).