3-[3-(methanesulfonamido)piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C13H22N2O5S — CID 64834840

IUPAC3-[3-(methanesulfonamido)piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(=O)N1CCCC(NS(C)(=O)=O)C1
InChIInChI=1S/C13H22N2O5S/c1-13(2)9(10(13)12(17)18)11(16)15-6-4-5-8(7-15)14-21(3,19)20/h8-10,14H,4-7H2,1-3H3,(H,17,18)
InChIKeyCRSGIFCCWAQJEH-UHFFFAOYSA-N
MW318.40 g/mol
LogP-0.12
Rot. Bonds4

About 3-[3-(methanesulfonamido)piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid

3-[3-(methanesulfonamido)piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 64834840) has the molecular formula C13H22N2O5S and a molecular weight of 318.40 g/mol. Its IUPAC name is 3-[3-(methanesulfonamido)piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[3-(methanesulfonamido)piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID64834840
Molecular FormulaC13H22N2O5S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name3-[3-(methanesulfonamido)piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(=O)N1CCCC(NS(C)(=O)=O)C1
InChIInChI=1S/C13H22N2O5S/c1-13(2)9(10(13)12(17)18)11(16)15-6-4-5-8(7-15)14-21(3,19)20/h8-10,14H,4-7H2,1-3H3,(H,17,18)
InChIKeyCRSGIFCCWAQJEH-UHFFFAOYSA-N
XLogP-0.12
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1S,3R)-2,2-dimethyl-3-(3-methylazepane-1-carbonyl)cyclopropane-1-carboxylic acid
CID 122066663
N-[1-[2-(1-aminocyclobutyl)acetyl]piperidin-3-yl]methanesulfonamide
CID 79854784
4-[(3R)-3-(methanesulfonamido)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 129468739
N-[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]methanesulfonamide
CID 62490631
N-[(3S)-1-(7-fluorobicyclo[4.1.0]heptane-7-carbonyl)piperidin-3-yl]methanesulfonamide
CID 166310642
N-[1-(3-methylpyrrolidine-2-carbonyl)piperidin-3-yl]methanesulfonamide
CID 102778694
N-[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 95051787
3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 107214281
N-[1-(3-aminobutanoyl)piperidin-3-yl]methanesulfonamide
CID 54871310
N-[(3S)-1-[(4S)-1,3-thiazolidine-4-carbonyl]piperidin-3-yl]methanesulfonamide
CID 93371379
cis-(1R,3S)-3-[3-(cyclopropylmethylcarbamoyl)piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065336
cis-(1R,3S)-3-[4-(cyclopropanecarbonyl)-1,4-diazepane-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065845

Frequently Asked Questions

What is the IUPAC name of 3-[3-(methanesulfonamido)piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[3-(methanesulfonamido)piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 64834840) is 3-[3-(methanesulfonamido)piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[3-(methanesulfonamido)piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[3-(methanesulfonamido)piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)C(C(=O)O)C1C(=O)N1CCCC(NS(C)(=O)=O)C1.
What is the InChIKey of 3-[3-(methanesulfonamido)piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is CRSGIFCCWAQJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5S/c1-13(2)9(10(13)12(17)18)11(16)15-6-4-5-8(7-15)14-21(3,19)20/h8-10,14H,4-7H2,1-3H3,(H,17,18).
What are the key properties of 3-[3-(methanesulfonamido)piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[3-(methanesulfonamido)piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 318.40 g/mol, XLogP of -0.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(methanesulfonamido)piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 64834840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).