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

C20H29N3O2 — CID 100851347

IUPAC[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-1-pyrimidin-2-ylpiperidine-3-carboxylate
SMILESCC1(C)[C@H]2CC[C@@]1(C)[C@@H](OC(=O)[C@@H]1CCCN(c3ncccn3)C1)C2
InChIInChI=1S/C20H29N3O2/c1-19(2)15-7-8-20(19,3)16(12-15)25-17(24)14-6-4-11-23(13-14)18-21-9-5-10-22-18/h5,9-10,14-16H,4,6-8,11-13H2,1-3H3/t14-,15+,16+,20+/m1/s1
InChIKeyMJSVIKJMOCYPSI-OLPIVMHESA-N
MW343.47 g/mol
LogP3.45
Rot. Bonds3

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

[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-1-pyrimidin-2-ylpiperidine-3-carboxylate (PubChem CID 100851347) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is [(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-1-pyrimidin-2-ylpiperidine-3-carboxylate.

Molecular Properties

Compound Name[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-1-pyrimidin-2-ylpiperidine-3-carboxylate
PubChem CID100851347
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-1-pyrimidin-2-ylpiperidine-3-carboxylate
SMILESCC1(C)[C@H]2CC[C@@]1(C)[C@@H](OC(=O)[C@@H]1CCCN(c3ncccn3)C1)C2
InChIInChI=1S/C20H29N3O2/c1-19(2)15-7-8-20(19,3)16(12-15)25-17(24)14-6-4-11-23(13-14)18-21-9-5-10-22-18/h5,9-10,14-16H,4,6-8,11-13H2,1-3H3/t14-,15+,16+,20+/m1/s1
InChIKeyMJSVIKJMOCYPSI-OLPIVMHESA-N
XLogP3.45
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

(3R)-1-pyrimidin-2-yl-N-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidine-3-carboxamide
CID 100851588
1-pyrimidin-2-yl-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)piperidine-3-carboxamide
CID 71897332
(3,5-dimethylpiperidin-1-yl)-(1-pyrimidin-2-ylpiperidin-3-yl)methanone
CID 42952772
1-pyrimidin-2-ylpiperidine-3-carboxylic acid;hydrochloride
CID 45075103
4-pyrimidin-2-yl-N-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperazine-1-carboxamide
CID 99845459
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methoxypyridine-3-carboxylate
CID 112725164
2-oxo-2-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]acetic acid
CID 174735483
[(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-pyrimidin-2-ylpiperidine-3-carbonyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 134035000
(3R)-N-cyclopropyl-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 6557829
2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]benzoic acid
CID 3664892

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-1-pyrimidin-2-ylpiperidine-3-carboxylate?
The IUPAC name of [(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-1-pyrimidin-2-ylpiperidine-3-carboxylate (CID 100851347) is [(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-1-pyrimidin-2-ylpiperidine-3-carboxylate.
What is the SMILES notation for [(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-1-pyrimidin-2-ylpiperidine-3-carboxylate?
The canonical SMILES for [(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-1-pyrimidin-2-ylpiperidine-3-carboxylate is CC1(C)[C@H]2CC[C@@]1(C)[C@@H](OC(=O)[C@@H]1CCCN(c3ncccn3)C1)C2.
What is the InChIKey of [(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-1-pyrimidin-2-ylpiperidine-3-carboxylate?
The InChIKey is MJSVIKJMOCYPSI-OLPIVMHESA-N. The full InChI is InChI=1S/C20H29N3O2/c1-19(2)15-7-8-20(19,3)16(12-15)25-17(24)14-6-4-11-23(13-14)18-21-9-5-10-22-18/h5,9-10,14-16H,4,6-8,11-13H2,1-3H3/t14-,15+,16+,20+/m1/s1.
What are the key properties of [(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-1-pyrimidin-2-ylpiperidine-3-carboxylate?
[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-1-pyrimidin-2-ylpiperidine-3-carboxylate has a molecular weight of 343.47 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-1-pyrimidin-2-ylpiperidine-3-carboxylate is sourced from PubChem (CID 100851347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).