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

C11H20N2O — CID 130949408

IUPAC[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]urea
SMILESC[C@@H]1[C@@H](NC(N)=O)C[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C11H20N2O/c1-6-8-4-7(11(8,2)3)5-9(6)13-10(12)14/h6-9H,4-5H2,1-3H3,(H3,12,13,14)/t6-,7-,8+,9-/m0/s1
InChIKeyNGKIEQQIXBFTHF-MAUMQABQSA-N
MW196.29 g/mol
LogP1.73
Rot. Bonds1

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

[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]urea (PubChem CID 130949408) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is [(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]urea.

Molecular Properties

Compound Name[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]urea
PubChem CID130949408
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]urea
SMILESC[C@@H]1[C@@H](NC(N)=O)C[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C11H20N2O/c1-6-8-4-7(11(8,2)3)5-9(6)13-10(12)14/h6-9H,4-5H2,1-3H3,(H3,12,13,14)/t6-,7-,8+,9-/m0/s1
InChIKeyNGKIEQQIXBFTHF-MAUMQABQSA-N
XLogP1.73
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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

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Related Compounds

N-[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]benzamide
CID 1230918
(1S,2S,3S,5R)-N,2,6,6-tetramethylbicyclo[3.1.1]heptan-3-amine
CID 99644516
(1R,2R,3R)-N,2,6,6-tetramethylbicyclo[3.1.1]heptan-3-amine
CID 91355688
N-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]thiohydroxylamine
CID 89185776
2-chloro-N-[(1R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]benzamide
CID 10779957
(1S,2S,3S,5R)-2,6,6-trimethyl-N-propan-2-ylbicyclo[3.1.1]heptan-3-amine
CID 168776225
1-[(1S)-1-phenylethyl]-3-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]urea
CID 44759786
(1R,2R,3S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid
CID 90473657
[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-carbamoylcyclohexane-1-carboxylate
CID 124859287
4-[4-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]phenyl]benzoic acid
CID 67389104
2-(2-aminophenyl)-N-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)-1,3-oxazole-4-carboxamide
CID 3809103
2-cyclohexyl-5-methyl-N-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3-oxazole-4-carboxamide
CID 170752474

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]urea?
The IUPAC name of [(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]urea (CID 130949408) is [(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]urea.
What is the SMILES notation for [(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]urea?
The canonical SMILES for [(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]urea is C[C@@H]1[C@@H](NC(N)=O)C[C@@H]2C[C@H]1C2(C)C.
What is the InChIKey of [(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]urea?
The InChIKey is NGKIEQQIXBFTHF-MAUMQABQSA-N. The full InChI is InChI=1S/C11H20N2O/c1-6-8-4-7(11(8,2)3)5-9(6)13-10(12)14/h6-9H,4-5H2,1-3H3,(H3,12,13,14)/t6-,7-,8+,9-/m0/s1.
What are the key properties of [(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]urea?
[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]urea has a molecular weight of 196.29 g/mol, XLogP of 1.73, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]urea is sourced from PubChem (CID 130949408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).