4-[[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid

C16H28N2O6S — CID 120542866

IUPAC4-[[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
SMILESCCCCS(=O)(=O)N1CCCC1C(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C16H28N2O6S/c1-2-3-11-25(22,23)18-8-4-5-13(18)14(19)17-12-16(15(20)21)6-9-24-10-7-16/h13H,2-12H2,1H3,(H,17,19)(H,20,21)
InChIKeyCSOOKSAFSWLWDT-UHFFFAOYSA-N
MW376.48 g/mol
LogP0.58
Rot. Bonds8

About 4-[[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid

4-[[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid (PubChem CID 120542866) has the molecular formula C16H28N2O6S and a molecular weight of 376.48 g/mol. Its IUPAC name is 4-[[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
PubChem CID120542866
Molecular FormulaC16H28N2O6S
Molecular Weight376.48 g/mol
Exact Mass376.17
IUPAC Name4-[[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
SMILESCCCCS(=O)(=O)N1CCCC1C(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C16H28N2O6S/c1-2-3-11-25(22,23)18-8-4-5-13(18)14(19)17-12-16(15(20)21)6-9-24-10-7-16/h13H,2-12H2,1H3,(H,17,19)(H,20,21)
InChIKeyCSOOKSAFSWLWDT-UHFFFAOYSA-N
XLogP0.58
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(1-propylsulfonylpiperidine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 120541873
1-[[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120544637
4-[[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120543040
1-butylsulfonyl-N-[2-(methylamino)ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119500648
1-[[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81362844
4-[[(1-butanoylpiperidine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 120542126
4-[[[1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120543085
(2R)-2-[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid
CID 119370214
(2S)-1-butylsulfonyl-N-cyclohexylpyrrolidine-2-carboxamide
CID 110285824
4-[(cyclopentanecarbonylamino)methyl]oxane-4-carboxylic acid
CID 115438442
4-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]butanoic acid
CID 43355013
cis-(1R,3S)-3-[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 120677771

Frequently Asked Questions

What is the IUPAC name of 4-[[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid (CID 120542866) is 4-[[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid is CCCCS(=O)(=O)N1CCCC1C(=O)NCC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid?
The InChIKey is CSOOKSAFSWLWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O6S/c1-2-3-11-25(22,23)18-8-4-5-13(18)14(19)17-12-16(15(20)21)6-9-24-10-7-16/h13H,2-12H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 4-[[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid?
4-[[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid has a molecular weight of 376.48 g/mol, XLogP of 0.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120542866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).