(1S,2S,4S)-2-butylbicyclo[2.2.1]heptane

C11H20 — CID 177495846

IUPAC(1S,2S,4S)-2-butylbicyclo[2.2.1]heptane
SMILESCCCC[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C11H20/c1-2-3-4-10-7-9-5-6-11(10)8-9/h9-11H,2-8H2,1H3/t9-,10+,11+/m1/s1
InChIKeyKAYVFZJAIXHFTB-VWYCJHECSA-N
MW152.28 g/mol
LogP3.61
Rot. Bonds3

About (1S,2S,4S)-2-butylbicyclo[2.2.1]heptane

(1S,2S,4S)-2-butylbicyclo[2.2.1]heptane (PubChem CID 177495846) has the molecular formula C11H20 and a molecular weight of 152.28 g/mol. Its IUPAC name is (1S,2S,4S)-2-butylbicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,2S,4S)-2-butylbicyclo[2.2.1]heptane
PubChem CID177495846
Molecular FormulaC11H20
Molecular Weight152.28 g/mol
Exact Mass152.16
IUPAC Name(1S,2S,4S)-2-butylbicyclo[2.2.1]heptane
SMILESCCCC[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C11H20/c1-2-3-4-10-7-9-5-6-11(10)8-9/h9-11H,2-8H2,1H3/t9-,10+,11+/m1/s1
InChIKeyKAYVFZJAIXHFTB-VWYCJHECSA-N
XLogP3.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.28
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

(2S)-2-propylbicyclo[2.2.1]heptane
CID 143719109
(1S,2S,4R)-2-[2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane
CID 54589598
(1S,2S,4R)-2-ethylbicyclo[2.2.1]heptane
CID 124524751
2-pentylbicyclo[4.2.1]nonane
CID 123279390
2-ethylbicyclo[2.2.1]heptane;methane
CID 169189353
4-(2-bicyclo[2.2.1]heptanyl)butyl-triethoxysilane
CID 90386606
N-[3-(2-bicyclo[2.2.1]heptanyl)propyl]-2-methylpropan-2-amine
CID 79563092
2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]ethanol
CID 14043124
2-(4-bromo-5,5-dimethylhexyl)bicyclo[2.2.1]heptane
CID 79550170
6-(2-bicyclo[2.2.1]heptanyl)-N,2-dimethylhexan-3-amine
CID 79550883
2-(hexan-2-yloxymethyl)bicyclo[2.2.1]heptane
CID 126552424
2-(2-bicyclo[2.2.1]heptanyl)ethyl-methoxysilane
CID 173472189

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-2-butylbicyclo[2.2.1]heptane?
The IUPAC name of (1S,2S,4S)-2-butylbicyclo[2.2.1]heptane (CID 177495846) is (1S,2S,4S)-2-butylbicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,2S,4S)-2-butylbicyclo[2.2.1]heptane?
The canonical SMILES for (1S,2S,4S)-2-butylbicyclo[2.2.1]heptane is CCCC[C@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of (1S,2S,4S)-2-butylbicyclo[2.2.1]heptane?
The InChIKey is KAYVFZJAIXHFTB-VWYCJHECSA-N. The full InChI is InChI=1S/C11H20/c1-2-3-4-10-7-9-5-6-11(10)8-9/h9-11H,2-8H2,1H3/t9-,10+,11+/m1/s1.
What are the key properties of (1S,2S,4S)-2-butylbicyclo[2.2.1]heptane?
(1S,2S,4S)-2-butylbicyclo[2.2.1]heptane has a molecular weight of 152.28 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-2-butylbicyclo[2.2.1]heptane is sourced from PubChem (CID 177495846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).