(2S,7S)-4,6,7-trimethylazepane-2-carboxylic acid

C10H19NO2 — CID 89010279

IUPAC(2S,7S)-4,6,7-trimethylazepane-2-carboxylic acid
SMILESCC1CC(C)[C@H](C)N[C@H](C(=O)O)C1
InChIInChI=1S/C10H19NO2/c1-6-4-7(2)8(3)11-9(5-6)10(12)13/h6-9,11H,4-5H2,1-3H3,(H,12,13)/t6?,7?,8-,9-/m0/s1
InChIKeyGDEYELQGENKWFO-PEBLOWIWSA-N
MW185.27 g/mol
LogP1.48
Rot. Bonds1

About (2S,7S)-4,6,7-trimethylazepane-2-carboxylic acid

(2S,7S)-4,6,7-trimethylazepane-2-carboxylic acid (PubChem CID 89010279) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is (2S,7S)-4,6,7-trimethylazepane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,7S)-4,6,7-trimethylazepane-2-carboxylic acid
PubChem CID89010279
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Name(2S,7S)-4,6,7-trimethylazepane-2-carboxylic acid
SMILESCC1CC(C)[C@H](C)N[C@H](C(=O)O)C1
InChIInChI=1S/C10H19NO2/c1-6-4-7(2)8(3)11-9(5-6)10(12)13/h6-9,11H,4-5H2,1-3H3,(H,12,13)/t6?,7?,8-,9-/m0/s1
InChIKeyGDEYELQGENKWFO-PEBLOWIWSA-N
XLogP1.48
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,7S)-4,6,7-trimethylazepane-2-carboxylic acid?
The IUPAC name of (2S,7S)-4,6,7-trimethylazepane-2-carboxylic acid (CID 89010279) is (2S,7S)-4,6,7-trimethylazepane-2-carboxylic acid.
What is the SMILES notation for (2S,7S)-4,6,7-trimethylazepane-2-carboxylic acid?
The canonical SMILES for (2S,7S)-4,6,7-trimethylazepane-2-carboxylic acid is CC1CC(C)[C@H](C)N[C@H](C(=O)O)C1.
What is the InChIKey of (2S,7S)-4,6,7-trimethylazepane-2-carboxylic acid?
The InChIKey is GDEYELQGENKWFO-PEBLOWIWSA-N. The full InChI is InChI=1S/C10H19NO2/c1-6-4-7(2)8(3)11-9(5-6)10(12)13/h6-9,11H,4-5H2,1-3H3,(H,12,13)/t6?,7?,8-,9-/m0/s1.
What are the key properties of (2S,7S)-4,6,7-trimethylazepane-2-carboxylic acid?
(2S,7S)-4,6,7-trimethylazepane-2-carboxylic acid has a molecular weight of 185.27 g/mol, XLogP of 1.48, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7S)-4,6,7-trimethylazepane-2-carboxylic acid is sourced from PubChem (CID 89010279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).