3-[(2-piperidin-4-ylsulfanylacetyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid

C15H24N2O3S — CID 114627631

IUPAC3-[(2-piperidin-4-ylsulfanylacetyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(CSC1CCNCC1)NC1C2CCC(C2)C1C(=O)O
InChIInChI=1S/C15H24N2O3S/c18-12(8-21-11-3-5-16-6-4-11)17-14-10-2-1-9(7-10)13(14)15(19)20/h9-11,13-14,16H,1-8H2,(H,17,18)(H,19,20)
InChIKeyBONJFSQWGIWIFE-UHFFFAOYSA-N
MW312.44 g/mol
LogP1.09
Rot. Bonds5

About 3-[(2-piperidin-4-ylsulfanylacetyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid

3-[(2-piperidin-4-ylsulfanylacetyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 114627631) has the molecular formula C15H24N2O3S and a molecular weight of 312.44 g/mol. Its IUPAC name is 3-[(2-piperidin-4-ylsulfanylacetyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-piperidin-4-ylsulfanylacetyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID114627631
Molecular FormulaC15H24N2O3S
Molecular Weight312.44 g/mol
Exact Mass312.15
IUPAC Name3-[(2-piperidin-4-ylsulfanylacetyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(CSC1CCNCC1)NC1C2CCC(C2)C1C(=O)O
InChIInChI=1S/C15H24N2O3S/c18-12(8-21-11-3-5-16-6-4-11)17-14-10-2-1-9(7-10)13(14)15(19)20/h9-11,13-14,16H,1-8H2,(H,17,18)(H,19,20)
InChIKeyBONJFSQWGIWIFE-UHFFFAOYSA-N
XLogP1.09
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[(2-piperidin-4-ylsulfanylacetyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

3-[(2-cyclobutylacetyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 103925600
N-hydroxy-2-piperidin-4-ylsulfanylacetamide
CID 114627599
N-(dicyclopropylmethyl)-2-piperidin-4-ylsulfanylacetamide
CID 114627232
N-(2-ethylbutyl)-2-piperidin-4-ylsulfanylacetamide
CID 114628110
N-(3-methyloxan-4-yl)-2-piperidin-4-ylsulfanylacetamide
CID 114240919
3-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 103790663
(1S,2R,3S,4R)-3-(methylamino)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 66674234
3-(4-methoxypentanoylamino)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 113382120
2-piperidin-4-ylsulfanyl-N-[2-(trifluoromethyl)cyclohexyl]acetamide
CID 114626833
N-[(2S)-1-hydroxypropan-2-yl]-2-piperidin-4-ylsulfanylacetamide
CID 107219108
N-(1-hydroxypropan-2-yl)-2-piperidin-4-ylsulfanylacetamide
CID 114626594
1-piperidin-4-ylsulfanylpropan-2-one
CID 19936634

Frequently Asked Questions

What is the IUPAC name of 3-[(2-piperidin-4-ylsulfanylacetyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[(2-piperidin-4-ylsulfanylacetyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 114627631) is 3-[(2-piperidin-4-ylsulfanylacetyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[(2-piperidin-4-ylsulfanylacetyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[(2-piperidin-4-ylsulfanylacetyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid is O=C(CSC1CCNCC1)NC1C2CCC(C2)C1C(=O)O.
What is the InChIKey of 3-[(2-piperidin-4-ylsulfanylacetyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is BONJFSQWGIWIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3S/c18-12(8-21-11-3-5-16-6-4-11)17-14-10-2-1-9(7-10)13(14)15(19)20/h9-11,13-14,16H,1-8H2,(H,17,18)(H,19,20).
What are the key properties of 3-[(2-piperidin-4-ylsulfanylacetyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
3-[(2-piperidin-4-ylsulfanylacetyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 312.44 g/mol, XLogP of 1.09, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-piperidin-4-ylsulfanylacetyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 114627631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).