2-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanoic acid

C13H22O2 — CID 175145276

IUPAC2-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanoic acid
SMILESCC(C(=O)O)C1C[C@@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C13H22O2/c1-8(11(14)15)10-7-9-5-6-13(10,4)12(9,2)3/h8-10H,5-7H2,1-4H3,(H,14,15)/t8?,9-,10?,13-/m0/s1
InChIKeyJPVSSFXLONAFGV-CGESOROHSA-N
MW210.32 g/mol
LogP3.17
Rot. Bonds2

About 2-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanoic acid

2-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanoic acid (PubChem CID 175145276) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 2-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanoic acid.

Molecular Properties

Compound Name2-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanoic acid
PubChem CID175145276
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name2-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanoic acid
SMILESCC(C(=O)O)C1C[C@@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C13H22O2/c1-8(11(14)15)10-7-9-5-6-13(10,4)12(9,2)3/h8-10H,5-7H2,1-4H3,(H,14,15)/t8?,9-,10?,13-/m0/s1
InChIKeyJPVSSFXLONAFGV-CGESOROHSA-N
XLogP3.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2S)-2-amino-2-[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid
CID 124853781
2-chloro-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetic acid
CID 22159025
2-thiocyanato-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid
CID 118693007
(1R)-1-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanamine
CID 127035578
(1R)-1-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanamine
CID 129408851
2-methyl-3-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanoic acid
CID 68769763
3-phenoxy-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propanoic acid
CID 118599700
2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)sulfamoyl]propanoic acid
CID 61454307
ethyl (2S)-3-amino-2-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanoate
CID 124853315
1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)butan-1-ol
CID 174614678
(1S,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl chloride
CID 86307397
3-oxo-2,2-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)butanoic acid
CID 175720812

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanoic acid?
The IUPAC name of 2-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanoic acid (CID 175145276) is 2-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanoic acid.
What is the SMILES notation for 2-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanoic acid?
The canonical SMILES for 2-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanoic acid is CC(C(=O)O)C1C[C@@H]2CC[C@]1(C)C2(C)C.
What is the InChIKey of 2-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanoic acid?
The InChIKey is JPVSSFXLONAFGV-CGESOROHSA-N. The full InChI is InChI=1S/C13H22O2/c1-8(11(14)15)10-7-9-5-6-13(10,4)12(9,2)3/h8-10H,5-7H2,1-4H3,(H,14,15)/t8?,9-,10?,13-/m0/s1.
What are the key properties of 2-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanoic acid?
2-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanoic acid has a molecular weight of 210.32 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanoic acid is sourced from PubChem (CID 175145276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).