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

C9H16 — CID 163414856

IUPAC(1R,3R,4S)-2,3-dimethylbicyclo[2.2.1]heptane
SMILESCC1[C@@H]2CC[C@@H](C2)[C@H]1C
InChIInChI=1S/C9H16/c1-6-7(2)9-4-3-8(6)5-9/h6-9H,3-5H2,1-2H3/t6-,7?,8-,9+/m0/s1
InChIKeyADNHKZRYBOUYGM-BRDYZLGLSA-N
MW124.23 g/mol
LogP2.69
Rot. Bonds

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

(1R,3R,4S)-2,3-dimethylbicyclo[2.2.1]heptane (PubChem CID 163414856) has the molecular formula C9H16 and a molecular weight of 124.23 g/mol. Its IUPAC name is (1R,3R,4S)-2,3-dimethylbicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,3R,4S)-2,3-dimethylbicyclo[2.2.1]heptane
PubChem CID163414856
Molecular FormulaC9H16
Molecular Weight124.23 g/mol
Exact Mass124.13
IUPAC Name(1R,3R,4S)-2,3-dimethylbicyclo[2.2.1]heptane
SMILESCC1[C@@H]2CC[C@@H](C2)[C@H]1C
InChIInChI=1S/C9H16/c1-6-7(2)9-4-3-8(6)5-9/h6-9H,3-5H2,1-2H3/t6-,7?,8-,9+/m0/s1
InChIKeyADNHKZRYBOUYGM-BRDYZLGLSA-N
XLogP2.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.23
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

(1R,3S,4S)-2,3-dimethylbicyclo[2.2.1]heptane
CID 91107187
(1S,4R)-5-methylbicyclo[2.1.1]hexane
CID 154518789
2,3-dimethylbicyclo[2.2.1]heptane;methoxymethane
CID 123361313
2,3-dimethylbicyclo[2.2.1]heptane;bis(2,3,5-trimethylbicyclo[2.2.1]heptane)
CID 160833489
(1S,2S,3S,4S)-3-methylbicyclo[2.2.1]heptan-2-ol
CID 131155983
N,3-dimethylbicyclo[2.2.1]heptan-2-amine;hydrochloride
CID 138397495
4,5-dimethyltricyclo[6.2.1.13,6]dodecane
CID 59550450
(1R,3R,6R,8R)-tricyclo[4.4.0.03,8]decane
CID 91618084
(2R,6R)-tricyclo[4.2.1.12,5]decane
CID 134081586
(1R,4S)-2-methyl-3-propylbicyclo[2.2.1]heptane
CID 58729228
(1S,2R,3R,4S)-3-methylbicyclo[2.2.1]heptane-2-carbaldehyde
CID 131122970
2-methyl-3-(2-methylpropyl)bicyclo[2.2.1]heptane
CID 59941268

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S)-2,3-dimethylbicyclo[2.2.1]heptane?
The IUPAC name of (1R,3R,4S)-2,3-dimethylbicyclo[2.2.1]heptane (CID 163414856) is (1R,3R,4S)-2,3-dimethylbicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,3R,4S)-2,3-dimethylbicyclo[2.2.1]heptane?
The canonical SMILES for (1R,3R,4S)-2,3-dimethylbicyclo[2.2.1]heptane is CC1[C@@H]2CC[C@@H](C2)[C@H]1C.
What is the InChIKey of (1R,3R,4S)-2,3-dimethylbicyclo[2.2.1]heptane?
The InChIKey is ADNHKZRYBOUYGM-BRDYZLGLSA-N. The full InChI is InChI=1S/C9H16/c1-6-7(2)9-4-3-8(6)5-9/h6-9H,3-5H2,1-2H3/t6-,7?,8-,9+/m0/s1.
What are the key properties of (1R,3R,4S)-2,3-dimethylbicyclo[2.2.1]heptane?
(1R,3R,4S)-2,3-dimethylbicyclo[2.2.1]heptane has a molecular weight of 124.23 g/mol, XLogP of 2.69, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S)-2,3-dimethylbicyclo[2.2.1]heptane is sourced from PubChem (CID 163414856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).