(1S,2S,3S,4R,5S,6R)-3-methoxycarbonyl-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid

C12H18O4 — CID 139091508

IUPAC(1S,2S,3S,4R,5S,6R)-3-methoxycarbonyl-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOC(=O)[C@H]1[C@@H]2C[C@@H]([C@H](C)[C@@H]2C)[C@@H]1C(=O)O
InChIInChI=1S/C12H18O4/c1-5-6(2)8-4-7(5)9(11(13)14)10(8)12(15)16-3/h5-10H,4H2,1-3H3,(H,13,14)/t5-,6+,7+,8-,9+,10+/m1/s1
InChIKeyLCQKKIDOZQBQOY-NESWFBESSA-N
MW226.27 g/mol
LogP1.40
Rot. Bonds2

About (1S,2S,3S,4R,5S,6R)-3-methoxycarbonyl-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2S,3S,4R,5S,6R)-3-methoxycarbonyl-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 139091508) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (1S,2S,3S,4R,5S,6R)-3-methoxycarbonyl-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S,4R,5S,6R)-3-methoxycarbonyl-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID139091508
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(1S,2S,3S,4R,5S,6R)-3-methoxycarbonyl-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOC(=O)[C@H]1[C@@H]2C[C@@H]([C@H](C)[C@@H]2C)[C@@H]1C(=O)O
InChIInChI=1S/C12H18O4/c1-5-6(2)8-4-7(5)9(11(13)14)10(8)12(15)16-3/h5-10H,4H2,1-3H3,(H,13,14)/t5-,6+,7+,8-,9+,10+/m1/s1
InChIKeyLCQKKIDOZQBQOY-NESWFBESSA-N
XLogP1.40
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,2S,3S,4R,5S,6R)-3-methoxycarbonyl-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

2,3-Norbornanedicarboxylic acid
CID 99835
Methyl 2-norbornanecarboxylate
CID 261531
Bicyclo(2.2.1)heptane-2-carboxylic acid, 3,3-dimethyl-
CID 99843
Bicyclo[2.2.1]heptane-2-carboxylic acid
CID 79113
Norborn-2-ylacetic acid
CID 79139
4-Methylhexahydrophthalic acid
CID 93719
Calcium bicyclo(2.2.1)heptane-2,3-dicarboxylate
CID 21981350
6-Oxobicyclo[2.2.1]heptane-2-carboxylic acid
CID 361987
Methyl 6-oxobicyclo(2.2.1)heptane-2-carboxylate
CID 12268689
rac-2-((1R,2S,4S)-bicyclo(2.2.1)heptan-2-yl)acetic acid
CID 21674516
rac-(1R,2R,4S)-bicyclo(2.2.1)heptane-2-carboxylic acid
CID 946560
(1S,2R,4R)-bicyclo(2.2.1)heptane-2-carboxylic acid
CID 11829530

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R,5S,6R)-3-methoxycarbonyl-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2S,3S,4R,5S,6R)-3-methoxycarbonyl-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid (CID 139091508) is (1S,2S,3S,4R,5S,6R)-3-methoxycarbonyl-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3S,4R,5S,6R)-3-methoxycarbonyl-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2S,3S,4R,5S,6R)-3-methoxycarbonyl-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid is COC(=O)[C@H]1[C@@H]2C[C@@H]([C@H](C)[C@@H]2C)[C@@H]1C(=O)O.
What is the InChIKey of (1S,2S,3S,4R,5S,6R)-3-methoxycarbonyl-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is LCQKKIDOZQBQOY-NESWFBESSA-N. The full InChI is InChI=1S/C12H18O4/c1-5-6(2)8-4-7(5)9(11(13)14)10(8)12(15)16-3/h5-10H,4H2,1-3H3,(H,13,14)/t5-,6+,7+,8-,9+,10+/m1/s1.
What are the key properties of (1S,2S,3S,4R,5S,6R)-3-methoxycarbonyl-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2S,3S,4R,5S,6R)-3-methoxycarbonyl-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 226.27 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R,5S,6R)-3-methoxycarbonyl-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 139091508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).