[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-carbamoylcyclohexane-1-carboxylate

C18H29NO3 — CID 124859287

IUPAC[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-carbamoylcyclohexane-1-carboxylate
SMILESC[C@H]1[C@H]2C[C@H](C[C@H]1OC(=O)C1CCC(C(N)=O)CC1)C2(C)C
InChIInChI=1S/C18H29NO3/c1-10-14-8-13(18(14,2)3)9-15(10)22-17(21)12-6-4-11(5-7-12)16(19)20/h10-15H,4-9H2,1-3H3,(H2,19,20)/t10-,11?,12?,13+,14+,15+/m0/s1
InChIKeyXNOUHVRGVWZJNS-QWFQKCJJSA-N
MW307.43 g/mol
LogP2.89
Rot. Bonds3

About [(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-carbamoylcyclohexane-1-carboxylate

[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-carbamoylcyclohexane-1-carboxylate (PubChem CID 124859287) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is [(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-carbamoylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-carbamoylcyclohexane-1-carboxylate
PubChem CID124859287
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Name[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-carbamoylcyclohexane-1-carboxylate
SMILESC[C@H]1[C@H]2C[C@H](C[C@H]1OC(=O)C1CCC(C(N)=O)CC1)C2(C)C
InChIInChI=1S/C18H29NO3/c1-10-14-8-13(18(14,2)3)9-15(10)22-17(21)12-6-4-11(5-7-12)16(19)20/h10-15H,4-9H2,1-3H3,(H2,19,20)/t10-,11?,12?,13+,14+,15+/m0/s1
InChIKeyXNOUHVRGVWZJNS-QWFQKCJJSA-N
XLogP2.89
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-carbamoylcyclohexane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] adamantane-2-carboxylate
CID 11034444
[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (3R)-1-methylsulfonylpiperidine-3-carboxylate
CID 98330962
[(1R,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 124726741
[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 98331250
trans-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate
CID 124738180
iodomethane;[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-(diethylamino)acetate
CID 25159152
[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]urea
CID 130949408
(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 6-methylpyridine-2-carboxylate
CID 55542596
[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (2S)-2-benzamidopropanoate
CID 10042224
[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (1R,2S,3S,4R,5S,7R)-4-benzoyladamantane-2-carboxylate
CID 11133582
(1R,2S,3S,5S)-2,6,6-trimethyl-3-propan-2-yloxybicyclo[3.1.1]heptane
CID 59271954
[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-(1,3,4-thiadiazol-2-ylsulfanyl)acetate
CID 98284660

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-carbamoylcyclohexane-1-carboxylate?
The IUPAC name of [(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-carbamoylcyclohexane-1-carboxylate (CID 124859287) is [(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-carbamoylcyclohexane-1-carboxylate.
What is the SMILES notation for [(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-carbamoylcyclohexane-1-carboxylate?
The canonical SMILES for [(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-carbamoylcyclohexane-1-carboxylate is C[C@H]1[C@H]2C[C@H](C[C@H]1OC(=O)C1CCC(C(N)=O)CC1)C2(C)C.
What is the InChIKey of [(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-carbamoylcyclohexane-1-carboxylate?
The InChIKey is XNOUHVRGVWZJNS-QWFQKCJJSA-N. The full InChI is InChI=1S/C18H29NO3/c1-10-14-8-13(18(14,2)3)9-15(10)22-17(21)12-6-4-11(5-7-12)16(19)20/h10-15H,4-9H2,1-3H3,(H2,19,20)/t10-,11?,12?,13+,14+,15+/m0/s1.
What are the key properties of [(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-carbamoylcyclohexane-1-carboxylate?
[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-carbamoylcyclohexane-1-carboxylate has a molecular weight of 307.43 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-carbamoylcyclohexane-1-carboxylate is sourced from PubChem (CID 124859287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).