2-[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl]sulfanylacetic acid

C11H17NO5S — CID 43091410

IUPAC2-[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl]sulfanylacetic acid
SMILESCOC(=O)C1CCN(C(=O)CSCC(=O)O)CC1
InChIInChI=1S/C11H17NO5S/c1-17-11(16)8-2-4-12(5-3-8)9(13)6-18-7-10(14)15/h8H,2-7H2,1H3,(H,14,15)
InChIKeyAUGJACQPPOILKA-UHFFFAOYSA-N
MW275.33 g/mol
LogP0.22
Rot. Bonds5

About 2-[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl]sulfanylacetic acid

2-[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl]sulfanylacetic acid (PubChem CID 43091410) has the molecular formula C11H17NO5S and a molecular weight of 275.33 g/mol. Its IUPAC name is 2-[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl]sulfanylacetic acid
PubChem CID43091410
Molecular FormulaC11H17NO5S
Molecular Weight275.33 g/mol
Exact Mass275.08
IUPAC Name2-[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl]sulfanylacetic acid
SMILESCOC(=O)C1CCN(C(=O)CSCC(=O)O)CC1
InChIInChI=1S/C11H17NO5S/c1-17-11(16)8-2-4-12(5-3-8)9(13)6-18-7-10(14)15/h8H,2-7H2,1H3,(H,14,15)
InChIKeyAUGJACQPPOILKA-UHFFFAOYSA-N
XLogP0.22
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-propanoylpiperidine-4-carboxylate
CID 4777957
2-[2-[4-(dimethylcarbamoyl)piperidin-1-yl]-2-oxoethyl]sulfanylacetic acid
CID 112684021
4-(4-methoxycarbonylpiperidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 65297455
methyl 1-[2-(3-hydroxybutan-2-ylsulfanyl)acetyl]piperidine-4-carboxylate
CID 103705549
methyl 1-(2-pyrrolidin-1-ylacetyl)piperidine-4-carboxylate
CID 47006242
methyl 1-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]piperidine-4-carboxylate
CID 66139277
methyl 1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]piperidine-4-carboxylate
CID 112777806
methyl 1-(5-hydroxypentanoyl)piperidine-4-carboxylate
CID 79199255
methyl 1-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate
CID 94038330
methyl 1-[2-(azetidin-3-yl)acetyl]piperidine-4-carboxylate
CID 64617361
methyl 1-heptanoylpiperidine-4-carboxylate
CID 43423316
methyl 1-[2-(4-tert-butylphenyl)sulfanylacetyl]piperidine-4-carboxylate
CID 78764482

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl]sulfanylacetic acid (CID 43091410) is 2-[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl]sulfanylacetic acid is COC(=O)C1CCN(C(=O)CSCC(=O)O)CC1.
What is the InChIKey of 2-[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl]sulfanylacetic acid?
The InChIKey is AUGJACQPPOILKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO5S/c1-17-11(16)8-2-4-12(5-3-8)9(13)6-18-7-10(14)15/h8H,2-7H2,1H3,(H,14,15).
What are the key properties of 2-[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl]sulfanylacetic acid?
2-[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl]sulfanylacetic acid has a molecular weight of 275.33 g/mol, XLogP of 0.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 43091410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).