[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (3R)-1-methylsulfonylpiperidine-3-carboxylate

C17H29NO4S — CID 98330962

IUPAC[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (3R)-1-methylsulfonylpiperidine-3-carboxylate
SMILESC[C@@H]1[C@@H](OC(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)C[C@H]2C[C@H]1C2(C)C
InChIInChI=1S/C17H29NO4S/c1-11-14-8-13(17(14,2)3)9-15(11)22-16(19)12-6-5-7-18(10-12)23(4,20)21/h11-15H,5-10H2,1-4H3/t11-,12+,13+,14+,15-/m0/s1
InChIKeyBHNLLLARWBVVKC-JARUQAPTSA-N
MW343.49 g/mol
LogP2.27
Rot. Bonds3

About [(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (3R)-1-methylsulfonylpiperidine-3-carboxylate

[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (3R)-1-methylsulfonylpiperidine-3-carboxylate (PubChem CID 98330962) has the molecular formula C17H29NO4S and a molecular weight of 343.49 g/mol. Its IUPAC name is [(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (3R)-1-methylsulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Name[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (3R)-1-methylsulfonylpiperidine-3-carboxylate
PubChem CID98330962
Molecular FormulaC17H29NO4S
Molecular Weight343.49 g/mol
Exact Mass343.18
IUPAC Name[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (3R)-1-methylsulfonylpiperidine-3-carboxylate
SMILESC[C@@H]1[C@@H](OC(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)C[C@H]2C[C@H]1C2(C)C
InChIInChI=1S/C17H29NO4S/c1-11-14-8-13(17(14,2)3)9-15(11)22-16(19)12-6-5-7-18(10-12)23(4,20)21/h11-15H,5-10H2,1-4H3/t11-,12+,13+,14+,15-/m0/s1
InChIKeyBHNLLLARWBVVKC-JARUQAPTSA-N
XLogP2.27
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.49
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (3R)-1-methylsulfonylpiperidine-3-carboxylate with MolForge

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Related Compounds

[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-1-methylsulfonylpiperidine-3-carboxylate
CID 98311860
1-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 59841135
[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 98331250
(3R)-1-methylsulfonylpiperidine-3-carboxamide
CID 92512001
azepan-1-yl-(1-methylsulfonylpiperidin-3-yl)methanone
CID 45153724
[(1R,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 124726741
(2,6-dimethylpiperidin-1-yl)-(1-methylsulfonylpiperidin-3-yl)methanone
CID 110700207
1-methylsulfonyl-3-prop-1-en-2-ylpiperidine
CID 145118494
[(2S)-2-methylpiperidin-1-yl]-[(3S)-1-methylsulfonylpiperidin-3-yl]methanone
CID 35522626
(3,3-dimethylpiperidin-1-yl)-(1-methylsulfonylpiperidin-3-yl)methanone
CID 70702941
N-(1-adamantyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 51075647
(3S)-N-cyclopentyl-1-methylsulfonylpiperidine-3-carboxamide
CID 6938499

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (3R)-1-methylsulfonylpiperidine-3-carboxylate?
The IUPAC name of [(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (3R)-1-methylsulfonylpiperidine-3-carboxylate (CID 98330962) is [(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (3R)-1-methylsulfonylpiperidine-3-carboxylate.
What is the SMILES notation for [(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (3R)-1-methylsulfonylpiperidine-3-carboxylate?
The canonical SMILES for [(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (3R)-1-methylsulfonylpiperidine-3-carboxylate is C[C@@H]1[C@@H](OC(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)C[C@H]2C[C@H]1C2(C)C.
What is the InChIKey of [(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (3R)-1-methylsulfonylpiperidine-3-carboxylate?
The InChIKey is BHNLLLARWBVVKC-JARUQAPTSA-N. The full InChI is InChI=1S/C17H29NO4S/c1-11-14-8-13(17(14,2)3)9-15(11)22-16(19)12-6-5-7-18(10-12)23(4,20)21/h11-15H,5-10H2,1-4H3/t11-,12+,13+,14+,15-/m0/s1.
What are the key properties of [(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (3R)-1-methylsulfonylpiperidine-3-carboxylate?
[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (3R)-1-methylsulfonylpiperidine-3-carboxylate has a molecular weight of 343.49 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (3R)-1-methylsulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 98330962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).