methyl (1S,2R,4S)-2-hydroxy-3,3-dimethylbicyclo[2.2.1]heptane-1-carboxylate

C11H18O3 — CID 124858995

IUPACmethyl (1S,2R,4S)-2-hydroxy-3,3-dimethylbicyclo[2.2.1]heptane-1-carboxylate
SMILESCOC(=O)[C@@]12CC[C@@H](C1)C(C)(C)[C@H]2O
InChIInChI=1S/C11H18O3/c1-10(2)7-4-5-11(6-7,8(10)12)9(13)14-3/h7-8,12H,4-6H2,1-3H3/t7-,8+,11-/m0/s1
InChIKeyTWOVKZPKAOMXBQ-RNSXUZJQSA-N
MW198.26 g/mol
LogP1.35
Rot. Bonds1

About methyl (1S,2R,4S)-2-hydroxy-3,3-dimethylbicyclo[2.2.1]heptane-1-carboxylate

methyl (1S,2R,4S)-2-hydroxy-3,3-dimethylbicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 124858995) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is methyl (1S,2R,4S)-2-hydroxy-3,3-dimethylbicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,4S)-2-hydroxy-3,3-dimethylbicyclo[2.2.1]heptane-1-carboxylate
PubChem CID124858995
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namemethyl (1S,2R,4S)-2-hydroxy-3,3-dimethylbicyclo[2.2.1]heptane-1-carboxylate
SMILESCOC(=O)[C@@]12CC[C@@H](C1)C(C)(C)[C@H]2O
InChIInChI=1S/C11H18O3/c1-10(2)7-4-5-11(6-7,8(10)12)9(13)14-3/h7-8,12H,4-6H2,1-3H3/t7-,8+,11-/m0/s1
InChIKeyTWOVKZPKAOMXBQ-RNSXUZJQSA-N
XLogP1.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (1S,2R,4S)-2-hydroxy-3,3-dimethylbicyclo[2.2.1]heptane-1-carboxylate with MolForge

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Related Compounds

(1R,2R,4R)-2-hydroxy-3,3-dimethylbicyclo[2.2.1]heptane-1-carboxylate
CID 7025480
(1S,2R,4S)-2-hydroxy-N,N,3,3-tetramethylbicyclo[2.2.1]heptane-1-carboxamide
CID 124510978
dimethyl (1R,3R,5R,7R)-tricyclo[3.3.0.03,7]octane-1,3-dicarboxylate
CID 102319809
[(1S,2R,4S)-2-hydroxy-3,3-dimethyl-1-bicyclo[2.2.1]heptanyl]-piperazin-1-ylmethanone
CID 97033345
methyl (3S,7R)-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylate
CID 10987140
methyl (1S,5S,8R)-8-hydroxy-3-azabicyclo[3.2.1]octane-1-carboxylate
CID 130985038
methyl 4-aminobicyclo[3.1.0]hexane-1-carboxylate;hydrochloride
CID 164662398
trans-methyl (1S,3R)-3-hydroxy-1-methylcyclopentane-1-carboxylate
CID 99866879
methyl (1S,6S)-3-azabicyclo[4.1.0]heptane-6-carboxylate;hydrochloride
CID 135382656
1-methoxy-3,3-dimethylbicyclo[2.2.2]octan-2-ol
CID 130128607
methyl 3-cyclohexyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 88822916
methyl 1-[(3S)-piperidin-3-yl]cyclopropane-1-carboxylate
CID 124547745

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,4S)-2-hydroxy-3,3-dimethylbicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of methyl (1S,2R,4S)-2-hydroxy-3,3-dimethylbicyclo[2.2.1]heptane-1-carboxylate (CID 124858995) is methyl (1S,2R,4S)-2-hydroxy-3,3-dimethylbicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for methyl (1S,2R,4S)-2-hydroxy-3,3-dimethylbicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for methyl (1S,2R,4S)-2-hydroxy-3,3-dimethylbicyclo[2.2.1]heptane-1-carboxylate is COC(=O)[C@@]12CC[C@@H](C1)C(C)(C)[C@H]2O.
What is the InChIKey of methyl (1S,2R,4S)-2-hydroxy-3,3-dimethylbicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is TWOVKZPKAOMXBQ-RNSXUZJQSA-N. The full InChI is InChI=1S/C11H18O3/c1-10(2)7-4-5-11(6-7,8(10)12)9(13)14-3/h7-8,12H,4-6H2,1-3H3/t7-,8+,11-/m0/s1.
What are the key properties of methyl (1S,2R,4S)-2-hydroxy-3,3-dimethylbicyclo[2.2.1]heptane-1-carboxylate?
methyl (1S,2R,4S)-2-hydroxy-3,3-dimethylbicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 198.26 g/mol, XLogP of 1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,4S)-2-hydroxy-3,3-dimethylbicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 124858995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).