[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-1-methylsulfonylpiperidine-3-carboxylate

C17H29NO4S — CID 98311860

IUPAC[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-1-methylsulfonylpiperidine-3-carboxylate
SMILESCC1(C)[C@H]2CC[C@@]1(C)[C@H](OC(=O)[C@@H]1CCCN(S(C)(=O)=O)C1)C2
InChIInChI=1S/C17H29NO4S/c1-16(2)13-7-8-17(16,3)14(10-13)22-15(19)12-6-5-9-18(11-12)23(4,20)21/h12-14H,5-11H2,1-4H3/t12-,13+,14-,17+/m1/s1
InChIKeyULTICJCEURKZFQ-OEUWWYETSA-N
MW343.49 g/mol
LogP2.42
Rot. Bonds3

About [(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-1-methylsulfonylpiperidine-3-carboxylate

[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-1-methylsulfonylpiperidine-3-carboxylate (PubChem CID 98311860) has the molecular formula C17H29NO4S and a molecular weight of 343.49 g/mol. Its IUPAC name is [(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-1-methylsulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Name[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-1-methylsulfonylpiperidine-3-carboxylate
PubChem CID98311860
Molecular FormulaC17H29NO4S
Molecular Weight343.49 g/mol
Exact Mass343.18
IUPAC Name[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-1-methylsulfonylpiperidine-3-carboxylate
SMILESCC1(C)[C@H]2CC[C@@]1(C)[C@H](OC(=O)[C@@H]1CCCN(S(C)(=O)=O)C1)C2
InChIInChI=1S/C17H29NO4S/c1-16(2)13-7-8-17(16,3)14(10-13)22-15(19)12-6-5-9-18(11-12)23(4,20)21/h12-14H,5-11H2,1-4H3/t12-,13+,14-,17+/m1/s1
InChIKeyULTICJCEURKZFQ-OEUWWYETSA-N
XLogP2.42
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 ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-1-methylsulfonylpiperidine-3-carboxylate with MolForge

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Related Compounds

[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] cyclopropanecarboxylate
CID 140960699
2-oxo-2-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]acetic acid
CID 174735483
[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (3R)-1-methylsulfonylpiperidine-3-carboxylate
CID 98330962
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] hydrogen carbonate
CID 137480256
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 66836214
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-methylcyclohexane-1-carboxylate
CID 106827870
1-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 59841135
(3R)-1-methylsulfonylpiperidine-3-carboxamide
CID 92512001
(3,3-dimethylpiperidin-1-yl)-(1-methylsulfonylpiperidin-3-yl)methanone
CID 70702941
bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) hexanedioate
CID 18003095
[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-chloroacetate
CID 46738620
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,4,4-trichlorobut-3-enoate
CID 7437772

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-1-methylsulfonylpiperidine-3-carboxylate?
The IUPAC name of [(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-1-methylsulfonylpiperidine-3-carboxylate (CID 98311860) is [(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-1-methylsulfonylpiperidine-3-carboxylate.
What is the SMILES notation for [(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-1-methylsulfonylpiperidine-3-carboxylate?
The canonical SMILES for [(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-1-methylsulfonylpiperidine-3-carboxylate is CC1(C)[C@H]2CC[C@@]1(C)[C@H](OC(=O)[C@@H]1CCCN(S(C)(=O)=O)C1)C2.
What is the InChIKey of [(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-1-methylsulfonylpiperidine-3-carboxylate?
The InChIKey is ULTICJCEURKZFQ-OEUWWYETSA-N. The full InChI is InChI=1S/C17H29NO4S/c1-16(2)13-7-8-17(16,3)14(10-13)22-15(19)12-6-5-9-18(11-12)23(4,20)21/h12-14H,5-11H2,1-4H3/t12-,13+,14-,17+/m1/s1.
What are the key properties of [(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-1-methylsulfonylpiperidine-3-carboxylate?
[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-1-methylsulfonylpiperidine-3-carboxylate has a molecular weight of 343.49 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-1-methylsulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 98311860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).